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Implicit self-consistent electrolyte model in plane-wave density-functional theory
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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Ni−CeO 2 Heterostructure Promotes Hydrogen Evolution Reaction via Tuning of the O−H Bond Length of Adsorbed Water at the Electrolyte/Electrode Interface
inferred← citeshttps://doi.org/10.1002/cssc.202300885openalex-snapshot
Stay Hydrated! Impact of Solvation Phenomena on the CO2 Reduction Reaction at Pb(100) and Ag(100) surfaces
inferred← citeshttps://doi.org/10.1002/cssc.202401957openalex-snapshot
The Significance of the ′Insignificant′: Non‐covalent Interactions in CO2 Reduction Reactions with 3C‐TM (TM=Sc‐Zn) Single‐Atom Catalysts
inferred← citeshttps://doi.org/10.1002/cssc.202501817openalex-snapshot
Hydrocarbon Selectivity in CO and CO 2 Reduction on Al–Cu Single‐Atom Alloy Electrocatalysts: Effects of Potential, pH, and Facet
inferred← citeshttps://doi.org/10.1002/eem2.12348openalex-snapshot
Mechanistic Insights into Electrocatalytic Nitrogen Reduction Reaction on the Pd‐W Heteronuclear Diatom Supported on C2N Monolayer: Role of H Pre‐Adsorption
inferred← citeshttps://doi.org/10.1002/eem2.12738openalex-snapshot
M o2 B 2 O 2 MB ene for Efficient Electrochemical CO Reduction to C 2 Chemicals: Computational Exploration
inferred← citeshttps://doi.org/10.1002/eem2.12872openalex-snapshot
Novel Anchored Branched Polymer Coating Layers for Enhanced Redox Kinetics in Aqueous Zinc‐Ion Batteries
inferred← citeshttps://doi.org/10.1002/inf2.12229openalex-snapshot
Dynamic structure change of Cu nanoparticles on carbon supports for CO2 electro‐reduction toward multicarbon products
inferred← citeshttps://doi.org/10.1002/jcc.27528openalex-snapshot
CoTCNQ as a Catalyst for CO 2 Electroreduction: A First Principles r 2 SCAN Meta‐ GGA Investigation
inferred← citeshttps://doi.org/10.1002/mma.10181openalex-snapshot
Well‐posedness and error analysis of wave equations with Markovian switching
inferred← citeshttps://doi.org/10.1002/open.202400085openalex-snapshot
Improving the OER Activity of Titania Via Doping and Adlayers
inferred← citeshttps://doi.org/10.1002/qua.27143openalex-snapshot
Oxygen reduction activity of sulfur‐functionalized Ti 3 C 2 S 2 supported single‐atom catalysts by first‐principles calculations
inferred← citeshttps://doi.org/10.1002/rar2.70221openalex-snapshot
Designing 3d Transition‐Metal Doped g‐C 3 N 4 Monolayer for Enhanced Bifunctional Oxygen Evolution/Reduction Reactions Activity: Defect Physics and Constant‐Potential Study
inferred← citeshttps://doi.org/10.1002/slct.202402566openalex-snapshot
Tunable Electronic, Optoelectronic, and Photocatalytic Properties of MoS 2 and GaS Monolayers in the MoS 2 /GaS Heterostructure
inferred← citeshttps://doi.org/10.1002/smll.202103785openalex-snapshot
Engineering Ultrafine NiFe‐LDH into Self‐Supporting Nanosheets: Separation‐and‐Reunion Strategy to Expose Additional Edge Sites for Oxygen Evolution
inferred← citeshttps://doi.org/10.1002/smll.202203506openalex-snapshot
Ultrathin Pd3Pt1Rh0.1 Nanorings with Strong C−C Bond Breaking Ability for the Ethanol Oxidation Reaction
inferred← citeshttps://doi.org/10.1002/smll.202301818openalex-snapshot
Designing N‐Confused Metalloporphyrin‐Based Covalent Organic Frameworks for Enhanced Electrocatalytic Carbon Dioxide Reduction
inferred← citeshttps://doi.org/10.1002/smll.202307315openalex-snapshot
Periodic Defect Engineering of Iron–Nitrogen–Carbon Catalysts for Nitrate Electroreduction to Ammonia
inferred← citeshttps://doi.org/10.1002/smll.202401656openalex-snapshot
Cu Based Dilute Alloys for Tuning the C2+ Selectivity of Electrochemical CO2 Reduction
inferred← citeshttps://doi.org/10.1002/smll.202405158openalex-snapshot
Atomic‐Dispersed Cu Catalysts for Electrochemical Nitrate Reduction: Coordination Engineering and Fundamental Insights
inferred← citeshttps://doi.org/10.1002/smll.202504146openalex-snapshot
Efficient Z‐Scheme Photocatalyst for Hydrogen Production via Water Splitting Using CH 3 ‐ and F‐Modified C 60 Fullerene‐Based Heterostructures
inferred← citeshttps://doi.org/10.1002/smll.202506191openalex-snapshot
Highly Efficient Nitrate Reduction to Ammonia via p Orbital Coupling and Tandem Reaction in Single Indium Atom Chain
inferred← citeshttps://doi.org/10.1002/smll.202507387openalex-snapshot
Boron and Nitrogen Bridged Mn Single‐Atom Catalyst for Highly Efficient Nitrogen Electroreduction to Ammonia
inferred← citeshttps://doi.org/10.1002/smll.202513102openalex-snapshot
Mechanistic Understanding of Curvature Effects on ORR/OER Activity in Single‐Atom Catalysts From Atomic‐Scale Perspective
inferred← citeshttps://doi.org/10.1002/smll.202514138openalex-snapshot
Ultra‐Long Bi Nanowires Coupled With Tapered Si Microwires for Selective Photoelectrochemical CO 2 ‐to‐Formate Conversion
inferred← citeshttps://doi.org/10.1002/smm2.70010openalex-snapshot
Modulating Oxygen Affinity to Enhance Liquid Products for the Electrochemical Reduction of Carbon Monoxide
inferred← citeshttps://doi.org/10.1002/smtd.202300276openalex-snapshot
Computational Insights and Design of Promising Ultrathin PdM Bimetallenes for Oxygen Reduction Electrocatalysis
inferred← citeshttps://doi.org/10.1002/smtd.202400007openalex-snapshot
Temperature‐Induced Interface Hybridization of WC Boosts NiCu Activity for Alkaline Hydrogen Oxidation Reaction
inferred← citeshttps://doi.org/10.1002/smtd.202501542openalex-snapshot
Methodological Frameworks for Computational Electrocatalysis: From Theory to Practice
inferred← citeshttps://doi.org/10.1002/smtd.70826openalex-snapshot
Achieving Efficient CO 2 Electroreduction to Multicarbon Products by Enhancing CO Coverage With Hydrophobic Tandem Catalyst Layer
inferred← citeshttps://doi.org/10.1002/sstr.202300578openalex-snapshot
Polarizability Engineering of Surface Flattening Molecular Dipoles for Fast and Long Lithium Metal Battery Operation
inferred← citeshttps://doi.org/10.1002/wcms.1499openalex-snapshot
Atomistic modeling of electrocatalysis: Are we there yet?
inferred← citeshttps://doi.org/10.1002/wcms.70014openalex-snapshot
Recent Progresses in Two‐Dimensional Carbon‐Metal Composites for Catalysis Applications
inferred← citeshttps://doi.org/10.1007/978-3-031-47303-6_3openalex-snapshot
Ab Initio Interfacial Electrochemistry Applied to Understanding, Tuning and Designing Battery Chemistry
inferred← citeshttps://doi.org/10.1007/s00214-021-02799-wopenalex-snapshot
Assessing the performances of different continuum solvation models for the calculation of hydration energies of molecules, polymers and surfaces: a comparison between the SMD, VASPsol and FDPB models
inferred← citeshttps://doi.org/10.1007/s00214-025-03213-5openalex-snapshot
A first-principles study on the ORR catalytic activity of halogen-doped graphene substrates
inferred← citeshttps://doi.org/10.1007/s10562-024-04818-4openalex-snapshot
The Photocatalytic Performance of JANUS SXSiN2 (X = Cr, Mo, W) Monolayers with Enhanced Carrier Migration
inferred← citeshttps://doi.org/10.1007/s10562-026-05350-3openalex-snapshot
A First-Principles Study on the Catalytic Reduction of CO2 to CH4 on Boron Doped Graphene: Role of B-Concentration
inferred← citeshttps://doi.org/10.1007/s11244-020-01334-8openalex-snapshot
Oxygen Evolution and Reduction on Fe-doped NiOOH: Influence of Solvent, Dopant Position and Reaction Mechanism
inferred← citeshttps://doi.org/10.1007/s11244-021-01546-6openalex-snapshot
In-Silico Screening the Nitrogen Reduction Reaction on Single-Atom Electrocatalysts Anchored on MoS2
inferred← citeshttps://doi.org/10.1007/s12274-022-4228-3openalex-snapshot
The exclusive surface and electronic effects of Ni on promoting the activity of Pt towards alkaline hydrogen oxidation
inferred← citeshttps://doi.org/10.1007/s12274-022-4803-7openalex-snapshot
Computational study of transition metal single-atom catalysts supported on nitrogenated carbon nanotubes for electrocatalytic nitrogen reduction
inferred← citeshttps://doi.org/10.1007/s12274-022-4939-5openalex-snapshot
Phosphorus-doped iron-nitrogen-carbon catalyst with penta-coordinated single atom sites for efficient oxygen reduction
inferred← citeshttps://doi.org/10.1007/s12274-023-5718-7openalex-snapshot
How water molecules occupying the active site of a single-atom catalyst affect the electrochemical reduction of carbon dioxide
inferred← citeshttps://doi.org/10.1007/s12274-023-6152-6openalex-snapshot
Highly selective photocatalytic oxidation of methane to methyl hydroperoxide
inferred← citeshttps://doi.org/10.1007/s12274-024-6698-yopenalex-snapshot
In situ probing of electron transfer at the dynamic MoS2/graphene–water interface for modulating boundary slip
inferred← citeshttps://doi.org/10.1007/s12598-025-03385-wopenalex-snapshot
Unraveling the catalytic potential of two‐dimensional conjugated metal–organic frameworks based on hexaazanaphthalene: machine learning‐driven insights into the origin of oxygen evolution‐reduction activity
inferred← citeshttps://doi.org/10.1007/s40820-021-00749-6openalex-snapshot
Electrostatic Field Enhanced Photocatalytic CO2 Conversion on BiVO4 Nanowires
inferred← citeshttps://doi.org/10.1007/s40820-026-02201-zopenalex-snapshot
Adjacent-Site Proximity as a Dominant Activity Descriptor in Single-Atom Pt Catalysts for Hydrogen Evolution Reaction
inferred← citeshttps://doi.org/10.1007/s40843-025-3362-8openalex-snapshot
Importance of d-electron coupling in dual-atom catalysts for electrocatalytic CO2 reduction reaction
inferred← citeshttps://doi.org/10.1007/s40843-025-3739-8openalex-snapshot
Redefining selectivity paradigms in electrochemical nitrogen reduction reaction on confined dual-atom catalysts
inferred← citeshttps://doi.org/10.1007/s41745-025-00475-7openalex-snapshot
Computational Modeling of Solid–Liquid Interfaces: From Ab Initio Methods to Machine-Learning Potentials
inferred← citeshttps://doi.org/10.1007/s43630-022-00201-7openalex-snapshot
Effect of cation configuration and solvation on the band positions of zinc ferrite (100)
inferred← citeshttps://doi.org/10.1016/b978-0-323-85669-0.00138-0openalex-snapshot
Density-potential functional theory of metal-solution interfaces
inferred← citeshttps://doi.org/10.1016/bs.arcc.2022.09.001openalex-snapshot
Recent advances in solvation modeling applications: Chemical properties, reaction mechanisms and catalysis
inferred← citeshttps://doi.org/10.1016/j.actamat.2026.122825openalex-snapshot
Identification of active site with activity-stability trade-off in Fe-incorporated NiOOH for oxygen evolution
inferred← citeshttps://doi.org/10.1016/j.actphy.2026.100382openalex-snapshot
Mechanistic study of CO electroreduction to ethylene on oxide-derived copper controlled by surface reconstruction
inferred← citeshttps://doi.org/10.1016/j.apcata.2022.118975openalex-snapshot
Effect of point defect-induced surface active sites of MoSi2N4 on performance of photocatalytic CO2 reduction
inferred← citeshttps://doi.org/10.1016/j.apcata.2024.119654openalex-snapshot
Mechanisms of aqueous bromate reduction activity enhancement with well-defined bimetallic palladium-based catalysts
inferred← citeshttps://doi.org/10.1016/j.apcata.2026.120847openalex-snapshot
High-spin state driven synergistic electron injection for efficient CO2-to-CO conversion on Fe@g-C3N5 single-atom catalysts
inferred← citeshttps://doi.org/10.1016/j.apcata.2026.121111openalex-snapshot
Regulating nitrate electroreduction via chirality-induced asymmetric N3P coordination in single-atom catalysts: A DFT study
inferred← citeshttps://doi.org/10.1016/j.apcatb.2022.121223openalex-snapshot
Au decorated Pd nanowires for methane oxidation to liquid C1 products
inferred← citeshttps://doi.org/10.1016/j.apcatb.2022.122012openalex-snapshot
Axial coordination tuning Fe single-atom catalysts for boosting H2O2 activation
inferred← citeshttps://doi.org/10.1016/j.apcatb.2023.122815openalex-snapshot
An interactive study of catalyst and mechanism for electrochemical CO2 reduction to formate on Pd surfaces
inferred← citeshttps://doi.org/10.1016/j.apcatb.2023.123529openalex-snapshot
Promoting effect of oxygen vacancies in Co/CoAl2O4 catalyst steered with a straightforward method on hydrogenation of furfural to 2-methylfuran
inferred← citeshttps://doi.org/10.1016/j.apcatb.2024.123791openalex-snapshot
Rhenium redefined as electrocatalyst: Hydrogen evolution efficiency boost via Pt and Ni doping
inferred← citeshttps://doi.org/10.1016/j.apcatb.2024.124644openalex-snapshot
Non-radical photoelectrochemical production of free chlorine from diluted chloride solutions on BiVO4
inferred← citeshttps://doi.org/10.1016/j.apcatb.2024.124826openalex-snapshot
Unveiling the mechanistic landscape and advantages of two-dimensional phthalocyanine in sustainable urea synthesis
inferred← citeshttps://doi.org/10.1016/j.apcatb.2025.125393openalex-snapshot
Synergistic coupling of Ni-oxalate prism and layered FeOOH for oxygen evolution reaction in anion exchange membrane water electrolysis
inferred← citeshttps://doi.org/10.1016/j.apcatb.2025.125591openalex-snapshot
Selective production of market-valued dihydroxyacetone on two alloy phase surfaces by electrocatalytic oxidation of biomass-derived glycerol
inferred← citeshttps://doi.org/10.1016/j.apcatb.2025.125773openalex-snapshot
Enhancing formic acid and hydrogen co-electrosynthesis via engineering atom arrangement in nickel-boron interstitials
inferred← citeshttps://doi.org/10.1016/j.apcatb.2025.125947openalex-snapshot
Facilitating C−C bond cleavage toward selective electrocatalytic oxidation of glycerol to formic acid: d−p orbital hybridization and adsorption thermodynamics
inferred← citeshttps://doi.org/10.1016/j.apcatb.2025.126245openalex-snapshot
Epitaxy-boosted oxygen evolution reaction in mesostructured cobalt ferrite electrocatalysts
inferred← citeshttps://doi.org/10.1016/j.apcatb.2026.126522openalex-snapshot
Redirecting ROS oxidation to targeted interfacial electron transfer via Fe atom-cluster tandem for reactant-tailored Fenton-like processes
inferred← citeshttps://doi.org/10.1016/j.apcatb.2026.126787openalex-snapshot
Programming electrochemical reconstruction: From iron carbodiimide nanoclusters to high-loading Fe3 sites for nitrate-to-ammonia electroreduction
inferred← citeshttps://doi.org/10.1016/j.apcatb.2026.126811openalex-snapshot
Interfacial matching dictates hydrophobicity-driven selectivity in photocatalytic water treatment
inferred← citeshttps://doi.org/10.1016/j.apcatb.2026.126848openalex-snapshot
Competitive oxygen evolution and chlorine evolution on Sb-SnO2/IrTaOx/Ti electrode: Role of Sb-doping for selective chlorine evolution
inferred← citeshttps://doi.org/10.1016/j.apcatb.2026.127047openalex-snapshot
Disentangling efficiency-selectivity tradeoffs for electrocatalytic ammonia synthesis
inferred← citeshttps://doi.org/10.1016/j.apcatb.2026.127209openalex-snapshot
Orbital-orthogonality-mediated active-site decoupling for ammonia electrosynthesis
inferred← citeshttps://doi.org/10.1016/j.apcatb.2026.127313openalex-snapshot
Bioinspired OH* channeling via multi-site interfacial synergy boosts hydrogen spillover kinetics for high-performance alkaline hydrogen evolution
inferred← citeshttps://doi.org/10.1016/j.apsusc.2020.148293openalex-snapshot
CO2 reduction by single copper atom supported on g-C3N4 with asymmetrical active sites
inferred← citeshttps://doi.org/10.1016/j.apsusc.2021.149208openalex-snapshot
Theoretical insights into bimetallic atoms supported on PC6 as highly efficient electrocatalysts for N2 electroreduction to NH3
inferred← citeshttps://doi.org/10.1016/j.apsusc.2021.149682openalex-snapshot
ZnO monolayer supported single atom catalysts for efficient nitrogen electroreduction to ammonia
inferred← citeshttps://doi.org/10.1016/j.apsusc.2021.150168openalex-snapshot
Adsorption characteristics of silver atoms and silver ions on silica surface in silver nanoparticle hydrosol system
inferred← citeshttps://doi.org/10.1016/j.apsusc.2021.150753openalex-snapshot
Deprotonation of the amine group of Glyphosate studied by XPS and DFT
inferred← citeshttps://doi.org/10.1016/j.apsusc.2022.153149openalex-snapshot
Strain adjustment Pt-doped Ti2CO2 as an efficient bifunctional catalyst for oxygen reduction reactions and oxygen evolution reactions by first-principles calculations
inferred← citeshttps://doi.org/10.1016/j.apsusc.2022.153339openalex-snapshot
Mo2CS2-MXene supported single-atom catalysts for efficient and selective CO2 electrochemical reduction
inferred← citeshttps://doi.org/10.1016/j.apsusc.2022.153468openalex-snapshot
The Effect of Grain Boundary in Hexagonal Boron Nitride on Catalytic Activity of Nitrogen Reduction Reaction
inferred← citeshttps://doi.org/10.1016/j.apsusc.2022.153844openalex-snapshot
Theoretical proposal of a revolutionary water-splitting photocatalyst: The monolayer of boron phosphide
inferred← citeshttps://doi.org/10.1016/j.apsusc.2022.154187openalex-snapshot
Benzenehexol-based 2D MOF as high-performance electrocatalyst for oxygen reduction reaction
inferred← citeshttps://doi.org/10.1016/j.apsusc.2022.154946openalex-snapshot
Species identification of phosphate at the ZrO2/water interface: A combined ATR-FTIR and DFT study
inferred← citeshttps://doi.org/10.1016/j.apsusc.2022.155764openalex-snapshot
Computational screening of single-atom catalysts for direct electrochemical NH3 synthesis from NO on defective boron phosphide monolayer
inferred← citeshttps://doi.org/10.1016/j.apsusc.2022.156059openalex-snapshot
On the Mechanism of Dehalogenation of Methyl Halides (Br and Cl) on Ag(111) and Au(111) Surfaces: A Dft Study
inferred← citeshttps://doi.org/10.1016/j.apsusc.2023.156449openalex-snapshot
DFT approach for predicting the pH-potential-dependent durabilities of Pt-skinned Pt-M (M = Ni, Co, and Ir) alloys for fuel cell cathodes
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