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Atomistic Insights into Nitrogen-Cycle Electrochemistry: A Combined DFT and Kinetic Monte Carlo Analysis of NO Electrochemical Reduction on Pt(100)
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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First‐Principles Kinetic Monte Carlo Simulations for Heterogeneous Catalysis: Concepts, Status, and Frontiers
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Selectivity of CO 2 Reduction on Copper Electrodes: The Role of the Kinetics of Elementary Steps
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Theoretical Considerations on the Electroreduction of CO to C 2 Species on Cu(100) Electrodes
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Elucidation of Pathways for NO Electroreduction on Pt(111) from First Principles
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Full Kinetics from First Principles of the Chlorine Evolution Reaction over a RuO2(110) Model Electrode
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Universality in Oxygen Evolution Electrocatalysis on Oxide Surfaces
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Insights into CC Coupling in CO 2 Electroreduction on Copper Electrodes
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The study of NO adsorbate layers on platinized platinum in the liquid phase with cyclic voltammetry, DEMS and FTIRS
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Mechanistic Study on the Electrocatalytic Reduction of Nitric Oxide on Transition-Metal Electrodes
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An Introduction to Kinetic Monte Carlo Simulations of Surface Reactions
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Reduction of nitric oxide at a platinum cathode in an acidic solution
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On the voltammetric and spectroscopic characterization of nitric oxide adlayers formed from nitrous acid on Pt(h,k,l) and Rh(h,k,l) electrodes
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Ab initio MRD-CI study on low-lying electronic states in the HNO, NOH isomers
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Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
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Nitrate reduction at Pt(100) single crystals and preferentially oriented nanoparticles in neutral media
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Structure of water layers on hydrogen-covered Pt electrodes
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Mechanisms of electrochemical reduction and oxidation of nitric oxide
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In situ surface-enhanced IR absorption spectroscopy on the adsorption and reduction of nitric oxide at ruthenium electrode
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Massively parallel kinetic Monte Carlo simulations of charge carrier transport in organic semiconductors
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The influence of nitrate concentration and acidity on the electrocatalytic reduction of nitrate on platinum
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Mechanistic study of the nitric oxide reduction on a polycrystalline platinum electrode
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Electrocatalytic reduction of nitrate at low concentration on coinage and transition-metal electrodes in acid solutions
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Electrochemical behavior and structural changes of a reconstructed Pt(100) electrode in sulfuric acid: a comparison with Pt(100)-(1×1)
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Surface Modification of Pt(100) for Electrocatalytic Nitrate Reduction to Dinitrogen in Alkaline Solution
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The Importance of the Electrochemical Environment in the Electro-Oxidation of Methanol on Pt(111)
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Density Functional Theory Calculations and Analysis of Reaction Pathways for Reduction of Nitric Oxide by Hydrogen on Pt(111)
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Multi-lattice Kinetic Monte Carlo Simulations from First Principles: Reduction of the Pd(100) Surface Oxide by CO
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Structure Dependence of NO Adsorption and Dissociation on Platinum Surfaces
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Competitive Paths for Methanol Decomposition on Pt(111)
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Nitrate Adsorption and Reduction on Cu(100) in Acidic Solution
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Selective Catalytic Reduction at Quasi-Perfect Pt(100) Domains: A Universal Low-Temperature Pathway from Nitrite to N2
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Why (1 0 0) Terraces Break and Make Bonds: Oxidation of Dimethyl Ether on Platinum Single-Crystal Electrodes
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Bond-Making and Breaking between Carbon, Nitrogen, and Oxygen in Electrocatalysis
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Degree of Rate Control: How Much the Energies of Intermediates and Transition States Control Rates
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Origin of the Overpotential for Oxygen Reduction at a Fuel-Cell Cathode
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DFT Characterization of Adsorbed NHx Species on Pt(100) and Pt(111) Surfaces
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Mechanism of Electrocatalytic Reduction of Nitric Oxide on Pt(100)
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Simulating Linear Sweep Voltammetry from First-Principles: Application to Electrochemical Oxidation of Water on Pt(111) and Pt3Ni(111)
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Combined First-Principles Molecular Dynamics/Density Functional Theory Study of Ammonia Electrooxidation on Pt(100) Electrode
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First-Principles Mechanistic Analysis of Dimethyl Ether Electro-Oxidation on Monometallic Single-Crystal Surfaces
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Mechanism of the Water Gas Shift Reaction on Pt: First Principles, Experiments, and Microkinetic Modeling
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Understanding Trends in the Electrocatalytic Activity of Metals and Enzymes for CO 2 Reduction to CO
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Nitric Oxide Reduction and Oxidation on Stepped Pt[n(111)×(111)] Electrodes
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Reduction of NO Adlayers on Pt(110) and Pt(111) in Acidic Media: Evidence for Adsorption Site-Specific Reduction
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Surface-Enhanced Infrared Absorption Spectroscopic Studies of Adsorbed Nitrate, Nitric Oxide, and Related Compounds 2: Nitrate Ion Adsorption at a Platinum Electrode
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Spectroscopic Study of the Nitric Oxide Adlayers Formed from Nitrous Acid Solutions on Palladium-Covered Platinum Single-Crystal Electrodes
inferredcites →https://doi.org/10.1039/b717396bopenalex-snapshot
Electrochemical and FTIRS characterisation of NO adlayers on cyanide-modified Pt(111) electrodes: the mechanism of nitric oxide electroreduction on Pt
inferredcites →https://doi.org/10.1039/b802129eopenalex-snapshot
Steady state oxygenreduction and cyclic voltammetry
inferredcites →https://doi.org/10.1039/b803088jopenalex-snapshot
Differential reactivity of Cu(111) and Cu(100) during nitratereduction in acid electrolyte
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How copper catalyzes the electroreduction of carbon dioxide into hydrocarbon fuels
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Powering denitrification: the perspectives of electrocatalytic nitrate reduction
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Exploring the kinetic and thermodynamic aspects of four-electron electrochemical reactions: electrocatalysis of oxygen evolution by metal oxides and biological systems
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A climbing image nudged elastic band method for finding saddle points and minimum energy paths
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Monte Carlo simulations of a simple model for the electrocatalytic CO oxidation on platinum
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An analysis of hydrated proton diffusion in ab initio molecular dynamics
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Ab initiodensity-functional study of NO on close-packed transition and noble metal surfaces: I. Molecular adsorption
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Ab initio molecular dynamics for liquid metals
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Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
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Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
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From ultrasoft pseudopotentials to the projector augmented-wave method
inferredcites →https://doi.org/10.1103/physrevb.73.045433openalex-snapshot
First-principles kinetic Monte Carlo simulations for heterogeneous catalysis: Application to the CO oxidation at RuO2(110)
inferredcites →https://doi.org/10.1103/physrevlett.77.3865openalex-snapshot
Generalized Gradient Approximation Made Simple
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The Steady State of Heterogeneous Catalysis, Studied by First-Principles Statistical Mechanics
inferredcites →https://doi.org/10.1126/science.1106435openalex-snapshot
Ammonia Synthesis from First-Principles Calculations
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Transformation of the Nitrogen Cycle: Recent Trends, Questions, and Potential Solutions
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The Evolution and Future of Earth’s Nitrogen Cycle
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Mechanism of nitrate electroreduction on Pt(100)
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Redox transformations of adsorbed NO molecules on a Pt(100) electrode
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Incoming claims: where this work appears in other papers’ reference lists and arguments.
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Size−selected Cu4 cluster anchored on C2N monolayer for efficient nitrite electroreduction to ammonia: a computational study
inferred← citeshttps://doi.org/10.1016/j.apsusc.2023.157887openalex-snapshot
NiB monolayer: A topological metal with high NORR electrocatalytic perfomance
inferred← citeshttps://doi.org/10.1016/j.apsusc.2023.157888openalex-snapshot
Confinement effect induced efficient electro-catalytic reduction of dinitrogen in transition metal atom endohedral ultra-thin C4N3 nanotubes
inferred← citeshttps://doi.org/10.1016/j.apsusc.2023.159130openalex-snapshot
C3N-supported ⅢA group metal single-atom catalysts with different coordination microenvironments: Electrocatalytic NO reduction to ammonia
inferred← citeshttps://doi.org/10.1016/j.apsusc.2024.159527openalex-snapshot
The carbon deposition process on NiFe catalyst in CO methanation: A combined DFT and KMC study
inferred← citeshttps://doi.org/10.1016/j.apsusc.2024.160657openalex-snapshot
Synergistic doping of Iron and selenium on nickel hydroxide nitrate nanoarrays-derived as an efficient electrocatalyst for overall water splitting
inferred← citeshttps://doi.org/10.1016/j.apsusc.2024.161522openalex-snapshot
Theoretical investigation of graphdiyne-supported single-cluster catalysts for electroreduction of nitric oxide
inferred← citeshttps://doi.org/10.1016/j.apsusc.2025.162726openalex-snapshot
Theoretical study on the mechanism of electrocatalytic nitrogen reduction of ammonia with single-atom catalyst loaded on CN4
inferred← citeshttps://doi.org/10.1016/j.apsusc.2025.164025openalex-snapshot
Surface engineering of nitride-based MXenes through oxygen vacancies and single-atom catalysts for enhanced nitrate reduction
inferred← citeshttps://doi.org/10.1016/j.apsusc.2025.164400openalex-snapshot
Nitrogen-doped black phosphorus-supported vanadium/niobium single-atom catalysts for high-efficiency electrochemical nitrate reduction to ammonia
inferred← citeshttps://doi.org/10.1016/j.apsusc.2026.166423openalex-snapshot
Efficient nitrogen reduction on indium nitride–supported transition-metal single-atom catalysts: mechanistic insights from first-principles analysis
inferred← citeshttps://doi.org/10.1016/j.apsusc.2026.166626openalex-snapshot
Nitrogen-doped graphene supported heteronuclear dual-atom catalysts for electrochemical N2 reduction: A combined DFT and machine learning study
inferred← citeshttps://doi.org/10.1016/j.cattod.2019.06.014openalex-snapshot
Coordination tailoring towards efficient single-atom catalysts for N2 fixation: A case study of iron-nitrogen-carbon (Fe@N-C) systems
inferred← citeshttps://doi.org/10.1016/j.cclet.2021.07.034openalex-snapshot
Direct catalytic nitrogen oxide removal using thermal, electrical or solar energy
inferred← citeshttps://doi.org/10.1016/j.cclet.2021.08.102openalex-snapshot
Modulation effect in adjacent dual metal single atom catalysts for electrochemical nitrogen reduction reaction
inferred← citeshttps://doi.org/10.1016/j.cclet.2021.09.009openalex-snapshot
Associative vs. dissociative mechanism: Electrocatalysis of nitric oxide to ammonia
inferred← citeshttps://doi.org/10.1016/j.cclet.2022.07.002openalex-snapshot
Transition metal decorated bismuthene for ammonia synthesis: A density functional theory study
inferred← citeshttps://doi.org/10.1016/j.ccr.2026.218296openalex-snapshot
Advances in electrocatalytic nitrate reduction to ammonia at industrial-level current density: From catalyst design to system integration
inferred← citeshttps://doi.org/10.1016/j.cej.2021.130745openalex-snapshot
Trimetallic single-cluster catalysts for electrochemical nitrogen reduction reaction: Activity prediction, mechanism, and electronic descriptor
inferred← citeshttps://doi.org/10.1016/j.cej.2022.141060openalex-snapshot
Efficient electrolytic conversion of nitrogen oxyanion and oxides to gaseous ammonia in molten alkali
inferred← citeshttps://doi.org/10.1016/j.cej.2024.148952openalex-snapshot
Critical review in electrocatalytic nitrate reduction to ammonia towards a sustainable nitrogen utilization
inferred← citeshttps://doi.org/10.1016/j.cej.2024.149639openalex-snapshot
A new strategy for boron cluster-based metal boride (Co2B) synthesis and its applicability to electrocatalytic nitrate reduction
inferred← citeshttps://doi.org/10.1016/j.cej.2025.162133openalex-snapshot
Strategic ligand-induced electronic structure modulation for enhanced nitrogen reduction reaction selectivity in transition metal phthalocyanines
inferred← citeshttps://doi.org/10.1016/j.cej.2026.177509openalex-snapshot
Electrolyte engineering–mediated electrode–electrolyte interface regulation for enhanced electrocatalytic nitrate reduction
inferred← citeshttps://doi.org/10.1016/j.ceramint.2023.04.141openalex-snapshot
The efficient electrocatalytic and photocatalytic reduction of nitric oxide into ammonia over 0D/3D g-C3N4 quantum dots/3DOMM-TiO2-x heterojunction
inferred← citeshttps://doi.org/10.1016/j.checat.2022.01.022openalex-snapshot
Pollution to solution: A universal electrocatalyst for reduction of all NOx-based species to NH3
inferred← citeshttps://doi.org/10.1016/j.checat.2022.06.003openalex-snapshot
Direct electro-synthesis of valuable C=N compound from NO
inferred← citeshttps://doi.org/10.1016/j.checat.2022.100489openalex-snapshot
The kinetics and potential dependence of the hydrogen evolution reaction optimized for the basal-plane Te vacancy site of MoTe2
inferred← citeshttps://doi.org/10.1016/j.checat.2024.101239openalex-snapshot
Modeling electrochemical nitrogen reduction
inferred← citeshttps://doi.org/10.1016/j.chempr.2023.08.001openalex-snapshot
Deciphering nickel-catalyzed electrochemical ammonia synthesis from nitric oxide
inferred← citeshttps://doi.org/10.1016/j.coelec.2018.09.005openalex-snapshot
Modelling the electric double layer at electrode/electrolyte interfaces
inferred← citeshttps://doi.org/10.1016/j.coelec.2019.01.005openalex-snapshot
Recent progress on first-principles simulations of voltammograms
inferred← citeshttps://doi.org/10.1016/j.coelec.2022.101062openalex-snapshot
Strategic tailored design of electrocatalysts for environmental remediation based on density functional theory (DFT) and microkinetic modeling
inferred← citeshttps://doi.org/10.1016/j.coelec.2022.101179openalex-snapshot
The progresses in electrochemical reverse artificial nitrogen cycle
inferred← citeshttps://doi.org/10.1016/j.coelec.2023.101409openalex-snapshot
Electrochemical hydrogenation of NO and CO: Differences and similarities from a computational standpoint
inferred← citeshttps://doi.org/10.1016/j.comptc.2025.115215openalex-snapshot
Accelerating design of phthalocyanine-based catalysts for electrocatalytic reduction of nitric oxide: A DFT and machine learning study
inferred← citeshttps://doi.org/10.1016/j.electacta.2018.07.168openalex-snapshot
Tuning nitrogen reduction reaction activity via controllable Fe magnetic moment: A computational study of single Fe atom supported on defective graphene
inferred← citeshttps://doi.org/10.1016/j.electacta.2020.136157openalex-snapshot
Identification of the role of Cu site in Ni-Cu hydroxide for robust and high selective electrochemical ammonia oxidation to nitrite
inferred← citeshttps://doi.org/10.1016/j.electacta.2021.139281openalex-snapshot
Electrocatalytic activity and volatile product selectivity for nitrate reduction at tin-modified Pt(100), Pd(100) and Pd–Pt(100) single crystal electrodes in acidic media
inferred← citeshttps://doi.org/10.1016/j.electacta.2024.144578openalex-snapshot
Computational design of two-dimensional transition metal supported biphenylene as efficient electrocatalysts toward nitrogen reduction reaction
inferred← citeshttps://doi.org/10.1016/j.electacta.2025.147701openalex-snapshot
Selective nitrate reduction on PtPd(100) alloy single crystals: tuning ammonia and nitrogen formation in alkaline medium
inferred← citeshttps://doi.org/10.1016/j.electacta.2026.148406openalex-snapshot
Homonuclear diatomic transition metal catalysts anchored on PC3 monolayer for electrocatalytic N2 reduction: A DFT Study
inferred← citeshttps://doi.org/10.1016/j.electacta.2026.148577openalex-snapshot
Pulse electrodeposited CuCo catalyst for ultrahigh mass activity and selectivity of ammonia production from nitrate electroreduction
inferred← citeshttps://doi.org/10.1016/j.envres.2026.125394openalex-snapshot
A first-principles study of nitric oxide electroreduction on transition metal monolayers supported on Mo2N
inferred← citeshttps://doi.org/10.1016/j.fuel.2024.133704openalex-snapshot
Interface engineering for improving photoelectrocatalytic performance of 2D/2D MXene@MoS2 for N2 reduction reaction: A theoretical insight
inferred← citeshttps://doi.org/10.1016/j.fuel.2025.136929openalex-snapshot
Theoretical study of ligand field modulation in TM@N2C2 single-atom catalysts for boosting electrocatalytic nitrogen reduction activity and selectivity
inferred← citeshttps://doi.org/10.1016/j.ijhydene.2021.06.143openalex-snapshot
Amine group ligand-modified hydrotalcite-like nano cobalt hydroxide for efficient oxygen evolution reaction
inferred← citeshttps://doi.org/10.1016/j.ijhydene.2023.02.052openalex-snapshot
Boron-embedded C3N nanosheets as efficient electrocatalysts for reduction of nitric oxide
inferred← citeshttps://doi.org/10.1016/j.ijhydene.2023.12.142openalex-snapshot
Metal dimers anchored on boron nitride monolayers with boron divacancy as an effective nitrogen fixation electrocatalyst: A computational study
inferred← citeshttps://doi.org/10.1016/j.ijhydene.2024.02.317openalex-snapshot
Computational screening of transition metal anchored C9N10 as the highly active and selective electrocatalysts for NH3 synthesis
inferred← citeshttps://doi.org/10.1016/j.ijhydene.2024.06.038openalex-snapshot
Screening WS2−based single−atom catalysts for electrocatalytic nitrate reduction to ammonia
inferred← citeshttps://doi.org/10.1016/j.ijhydene.2024.08.412openalex-snapshot
Recent advances in the electrocatalytic applications (HER, OER, ORR, water splitting) of transition metal borides (MBenes) materials
inferred← citeshttps://doi.org/10.1016/j.ijhydene.2025.153112openalex-snapshot
Site-engineered NiMoP electrocatalyst for boosting nitrogen reduction through optimal intermediate adsorption on the surface
inferred← citeshttps://doi.org/10.1016/j.ijhydene.2026.155493openalex-snapshot
Silicon-doped carbon nitrides as efficient transition metal-free catalysts for electrochemical NO-to-NH3 conversion: Activity of functionalized Si sites
inferred← citeshttps://doi.org/10.1016/j.jallcom.2024.177180openalex-snapshot
Leveraging machine learning to expedite screening of single-atom catalysts in electrochemical nitrate reduction to ammonia
inferred← citeshttps://doi.org/10.1016/j.jcat.2017.12.028openalex-snapshot
On the mechanism of the electrochemical conversion of ammonia to dinitrogen on Pt(1 0 0) in alkaline environment
inferred← citeshttps://doi.org/10.1016/j.jcat.2018.08.020openalex-snapshot
Surface decorated cobalt sulfide as efficient catalyst for oxygen evolution reaction and its intrinsic activity
inferred← citeshttps://doi.org/10.1016/j.jcat.2019.08.029openalex-snapshot
Mechanistic study of site blocking catalytic deactivation through accelerated kinetic Monte Carlo
inferred← citeshttps://doi.org/10.1016/j.jcat.2021.05.022openalex-snapshot
First-principles mechanistic study on nitrate reduction reactions on copper surfaces: Effects of crystal facets and pH
inferred← citeshttps://doi.org/10.1016/j.jcat.2024.115706openalex-snapshot
Theoretical insight into the NO* Coverage-Dependent selectivity of Pd and Cu electrocatalysts for nitrate reduction
inferred← citeshttps://doi.org/10.1016/j.jcat.2026.116993openalex-snapshot
Low temperature nitric oxide reduction on supported Pt nanoparticles quantifies step sites
inferred← citeshttps://doi.org/10.1016/j.jcis.2021.11.093openalex-snapshot
Computational screening of highly selective and active electrocatalytic nitrogen reduction on single-atom-embedded artificial holey SnN3 monolayers
inferred← citeshttps://doi.org/10.1016/j.jcis.2024.01.081openalex-snapshot
Electrochemical nitrogen reduction reaction on anchored SnS2 nanosheets with TM2 dimers
inferred← citeshttps://doi.org/10.1016/j.jcis.2024.02.211openalex-snapshot
Platinum group nanoparticles doped BCN matrix: Efficient catalysts for the electrocatalytic reduction of nitrate to ammonia
inferred← citeshttps://doi.org/10.1016/j.jece.2024.114554openalex-snapshot
Electrocatalytic reduction of nitrate for ammonia production – Rational design of highly active catalysts
inferred← citeshttps://doi.org/10.1016/j.jechem.2019.10.016openalex-snapshot
N-heterocyclic carbene as a promising metal-free electrocatalyst with high efficiency for nitrogen reduction to ammonia
inferred← citeshttps://doi.org/10.1016/j.jechem.2021.02.029openalex-snapshot
Mo3(C6X6)2 (X = NH,S,O) monolayers: two-dimensional conductive metal–organic frameworks as effective electrocatalysts for the nitrogen reduction reaction
inferred← citeshttps://doi.org/10.1016/j.jechem.2021.09.020openalex-snapshot
Achieving efficient N2 electrochemical reduction by stabilizing the N2H* intermediate with the frustrated Lewis pairs
inferred← citeshttps://doi.org/10.1016/j.jechem.2024.03.043openalex-snapshot
Progress in electrocatalytic nitrate reduction for green energy: Catalyst engineering, mechanisms, and techno-economic feasibility
inferred← citeshttps://doi.org/10.1016/j.jechem.2024.05.002openalex-snapshot
Cooperation between single atom catalyst and support to promote nitrogen electroreduction to ammonia: A theoretical insight
inferred← citeshttps://doi.org/10.1016/j.jechem.2026.05.006openalex-snapshot
Recent advances in atomically engineered catalysts for sustainable ammonia electrosynthesis
inferred← citeshttps://doi.org/10.1016/j.jelechem.2025.119758openalex-snapshot
Construction of defect-engineered ZnS/BP to form S-vacancy heterojunction catalyst for the electrocatalytic reduction of N2 to NH3
inferred← citeshttps://doi.org/10.1016/j.jelechem.2026.120506openalex-snapshot
Pulse electrodeposited Cu-Co-Fe trimetallic catalysts for highly efficient and selective electrochemical nitrate reduction to ammonia
inferred← citeshttps://doi.org/10.1016/j.jhazmat.2018.02.038openalex-snapshot
Tertiary treatment of landfill leachate by an integrated Electro-Oxidation/Electro-Coagulation/Electro-Reduction process: Performance and mechanism
inferred← citeshttps://doi.org/10.1016/j.jhazmat.2022.130679openalex-snapshot
Theoretical insights into dissociative-associative mechanism for enhanced electrochemical nitrate reduction to ammonia
inferred← citeshttps://doi.org/10.1016/j.joei.2024.101535openalex-snapshot
First principle investigation of nitric oxide reduction reaction for efficient ammonia synthesis over a Fe–Mo dual-atom electrocatalyst
inferred← citeshttps://doi.org/10.1016/j.jpowsour.2022.231449openalex-snapshot
Rational design of highly efficient electrocatalytic single-atom catalysts for nitrogen reduction on nitrogen-doped graphene and g-C2N supports
inferred← citeshttps://doi.org/10.1016/j.matchemphys.2020.122622openalex-snapshot
Computational insights into nitrogen reduction reaction catalyzed by transition metal doped graphene: Comparative investigations
inferred← citeshttps://doi.org/10.1016/j.matchemphys.2024.128914openalex-snapshot
The enhanced electro/photocatalytic activity for nitric oxide reduction to ammonia by B@g-C9N10 monolayer
inferred← citeshttps://doi.org/10.1016/j.mcat.2022.112327openalex-snapshot
Design of S-vacancy FeS2 as an electrocatalyst for NO reduction reaction: A DFT study
inferred← citeshttps://doi.org/10.1016/j.mcat.2022.112579openalex-snapshot
Electrochemical nitrogen reduction reaction on the precise number of Mo atoms anchored biphenylene
inferred← citeshttps://doi.org/10.1016/j.mcat.2023.113531openalex-snapshot
Recent progress in electrocatalytic reduction of nitric oxide to ammonia
inferred← citeshttps://doi.org/10.1016/j.mcat.2023.113556openalex-snapshot
Theoretical study on the NO reduction electrocatalytic performance of graphdiyne supported Fe1–5 cluster
inferred← citeshttps://doi.org/10.1016/j.mcat.2024.113921openalex-snapshot
Efficient biatom catalyst for nitric oxide reduction based on monolayer carbon nitride
inferred← citeshttps://doi.org/10.1016/j.mtener.2025.101839openalex-snapshot
Inspired by nitrogenase: Who is the better electron donor for FeMo active site in nitrogen reduction reaction?
inferred← citeshttps://doi.org/10.1016/j.nanoen.2020.105321openalex-snapshot
Ambient electrosynthesis of ammonia with efficient denitration
inferred← citeshttps://doi.org/10.1016/j.nanoen.2021.106088openalex-snapshot
Electrocatalytic nitrate/nitrite reduction to ammonia synthesis using metal nanocatalysts and bio-inspired metalloenzymes
inferred← citeshttps://doi.org/10.1016/j.nanoen.2025.110683openalex-snapshot
Recent breakthroughs in electrocatalytic reduction of nitrogen-oxyanions for environmentally benign ammonia synthesis
inferred← citeshttps://doi.org/10.1016/j.nanoms.2025.12.016openalex-snapshot
Advances and challenges in electrocatalytic nitrate-to-ammonia conversion for nitrogen recycling
inferred← citeshttps://doi.org/10.1016/j.nantod.2019.100833openalex-snapshot
Point-defect-optimized electron distribution for enhanced electrocatalysis: Towards the perfection of the imperfections
inferred← citeshttps://doi.org/10.1016/j.seppur.2025.132540openalex-snapshot
Revealing the size-dependent mechanism of Ir-based single-cluster catalysts for the electrochemistry reduction of NOx
inferred← citeshttps://doi.org/10.1016/j.seppur.2026.139422openalex-snapshot
Research advances in electrocatalytic nitrate reduction for electrochemical inorganic nitrogen removal in chloride-concentrated waters
inferred← citeshttps://doi.org/10.1016/j.surfin.2025.107145openalex-snapshot
Single-atom catalysts based on SiC monolayer for efficient nitrite electroreduction to ammonia: A computational study
inferred← citeshttps://doi.org/10.1016/j.susc.2019.121467openalex-snapshot
Incisive study on stability and vibrational properties of NOx (x = 1 to 3) over Pt surfaces: A comparative analysis
inferred← citeshttps://doi.org/10.1016/j.susc.2023.122348openalex-snapshot
Feasibility of Mo atom anchoring in h-BP monolayer for electric reduction of NO molecule
inferred← citeshttps://doi.org/10.1016/s1872-2067(23)64454-7openalex-snapshot
Defect-rich Cu@CuTCNQ composites for enhanced electrocatalytic nitrate reduction to ammonia
inferred← citeshttps://doi.org/10.1021/acs.chemrev.1c00929openalex-snapshot
Theoretical Modeling of Electrochemical Proton-Coupled Electron Transfer
inferred← citeshttps://doi.org/10.1021/acs.est.3c09759openalex-snapshot
Bioinspired Tandem Electrode for Selective Electrocatalytic Synthesis of Ammonia from Aqueous Nitrate
inferred← citeshttps://doi.org/10.1021/acs.est.4c03949openalex-snapshot
Effects of Ionic Interferents on Electrocatalytic Nitrate Reduction: Mechanistic Insight
inferred← citeshttps://doi.org/10.1021/acs.est.9b01425openalex-snapshot
Water-Mediated Reduction of AqueousN-Nitrosodimethylamine with Pd
inferred← citeshttps://doi.org/10.1021/acs.iecr.9b01471openalex-snapshot
New Insights into Electrochemical Ammonia Oxidation on Pt(100) from First Principles
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.2c02247openalex-snapshot
Single Transition Metal Atoms Anchored on Defective MoS2 Monolayers for the Electrocatalytic Reduction of Nitric Oxide into Ammonia and Hydroxylamine
inferred← citeshttps://doi.org/10.1021/acs.jpca.2c00486openalex-snapshot
Distribution Pattern of Metal Atoms in Bimetal-Doped Pyridinic–N4 Pores Determines Their Potential for Electrocatalytic N2 Reduction
inferred← citeshttps://doi.org/10.1021/acs.jpcc.1c04351openalex-snapshot
High-Performance Single-Atom Catalysts for CO Oxidation: the Importance of Hydrogen Bonds and Adsorption Strength of the Reactant
inferred← citeshttps://doi.org/10.1021/acs.jpcc.1c05893openalex-snapshot
Coronene-Based 2D Metal–Organic Frameworks: A New Family of Promising Single-Atom Catalysts for Nitrogen Reduction Reaction
inferred← citeshttps://doi.org/10.1021/acs.jpcc.2c03577openalex-snapshot
Identification of a Unique Pyridinic FeN4Cx Electrocatalyst for N2 Reduction: Tailoring the Coordination and Carbon Topologies
inferred← citeshttps://doi.org/10.1021/acs.jpclett.0c01415openalex-snapshot
Synergistic Effect of Surface-Terminated Oxygen Vacancy and Single-Atom Catalysts on Defective MXenes for Efficient Nitrogen Fixation
inferred← citeshttps://doi.org/10.1021/acs.jpclett.0c02480openalex-snapshot
Control of Photocarrier Separation and Recombination at Bismuth Oxyhalide Interface for Nitrogen Fixation
inferred← citeshttps://doi.org/10.1021/acs.jpclett.1c01691openalex-snapshot
Unveiling Potential Dependence in NO Electroreduction to Ammonia
inferred← citeshttps://doi.org/10.1021/acs.jpclett.2c00918openalex-snapshot
Unveiling the Role of Charge Transfer in Enhanced Electrochemical Nitrogen Fixation at Single-Atom Catalysts on BX Sheets (X = As, P, Sb)
inferred← citeshttps://doi.org/10.1021/acs.jpclett.9b02741openalex-snapshot
Electrochemical Nitrogen Reduction Reaction Performance of Single-Boron Catalysts Tuned by MXene Substrates
inferred← citeshttps://doi.org/10.1021/acs.langmuir.5c04145openalex-snapshot
Transition Metal-Embedded C 4 N 4 Octahedral Rings as Highly Efficient Electrocatalysts for NO to NH 3 Conversion: A Computational Study
inferred← citeshttps://doi.org/10.1021/acs.langmuir.5c04273openalex-snapshot
Unveiling the Catalytic Activity and Selectivity by Tuning the Coordination Environment of Cu Embedded on the WX 2 (X═S, Se, and Te) Monolayer for the Nitric Oxide Reduction Reaction: Insights from the DFT Approach
inferred← citeshttps://doi.org/10.1021/acs.langmuir.9b03720openalex-snapshot
Kinetic Monte Carlo Modeling for the NO–CO Reaction Mechanism on Rh(100) and Rh(111)
inferred← citeshttps://doi.org/10.1021/acsami.1c11585openalex-snapshot
Anchoring an Fe Dimer on Nitrogen-Doped Graphene toward Highly Efficient Electrocatalytic Ammonia Synthesis
inferred← citeshttps://doi.org/10.1021/acsami.2c00501openalex-snapshot
Regulation of Electronic Structures to Boost Efficient Nitrogen Fixation: Synergistic Effects between Transition Metals and Boron Nanotubes
inferred← citeshttps://doi.org/10.1021/acsami.2c19911openalex-snapshot
Two-Dimensional Ordered Double-Transition Metal Carbides for the Electrochemical Nitrogen Reduction Reaction
inferred← citeshttps://doi.org/10.1021/acsami.3c03385openalex-snapshot
Extracting Features of Active Transition Metal Electrodes for NO Electroreduction with Catalytic Matrices
inferred← citeshttps://doi.org/10.1021/acsami.5c13688openalex-snapshot
Boosting the Electrocatalytic Nitrogen Reduction Reaction Activity on Two-Dimensional Conductive Metal–Organic Frameworks: A Theoretical Study
inferred← citeshttps://doi.org/10.1021/acscatal.0c01380openalex-snapshot
First-Principles Analysis of Coverage, Ensemble, and Solvation Effects on Selectivity Trends in NO Electroreduction on Pt3Sn Alloys
inferred← citeshttps://doi.org/10.1021/acscatal.0c02359openalex-snapshot
Apparent Activation Energy in Electrochemical Multistep Reactions: A Description via Sensitivities and Degrees of Rate Control
inferred← citeshttps://doi.org/10.1021/acscatal.1c04493openalex-snapshot
DFT Insights into NO Electrochemical Reduction: A Case Study of Pt(211) and Cu(211) Surfaces
inferred← citeshttps://doi.org/10.1021/acscatal.1c05333openalex-snapshot
Impact of Intrinsic Density Functional Theory Errors on the Predictive Power of Nitrogen Cycle Electrocatalysis Models
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