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Atomic Structure and Dynamics of Metal Dopant Pairs in Graphene

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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

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Study of Oxygen Reduction Reaction on Bi-Nuclear-Phthalocyanine with Fe-Fe, Co-Co, and Fe-Co Dual-Atom-Active Sites Using Density Functional Theory

inferred← citeshttps://doi.org/10.1016/j.jmmm.2017.06.016openalex-snapshot

Search for magnetism in transition metal atoms doped tetragonal graphene: A DFT approach

inferred← citeshttps://doi.org/10.1016/j.jmmm.2018.08.019openalex-snapshot

Density functional theory study of tunable electronic and magnetic properties of monolayer BeO with intrinsic vacancy and transition metal substitutional doping

inferred← citeshttps://doi.org/10.1016/j.jmmm.2021.168658openalex-snapshot

Induced ferromagnetism on late transition metals adsorbed on Antimony Arsenide monolayer from First-Principles

inferred← citeshttps://doi.org/10.1016/j.matt.2024.09.013openalex-snapshot

Coupled metal atomic pairs for synergistic electrocatalytic CO2 reduction

inferred← citeshttps://doi.org/10.1016/j.mcat.2019.03.002openalex-snapshot

Methane activation by a single iron atom supported on graphene: Impact of substrates

inferred← citeshttps://doi.org/10.1016/j.mcat.2022.112769openalex-snapshot

A novel low-temperature Fe-Fe double-atom catalyst for a “fast SCR” reaction

inferred← citeshttps://doi.org/10.1016/j.mcat.2023.113187openalex-snapshot

Double transition metal atoms supported on defective borophene as efficient electrocatalysts for nitrogen reduction: a theoretical study

inferred← citeshttps://doi.org/10.1016/j.mcat.2026.116144openalex-snapshot

Main-group and transition metal atoms codoped nitrogen-doped graphene as efficient dual-atom catalysts for CO2 electroreduction: A combined density functional theory and machine learning study

inferred← citeshttps://doi.org/10.1016/j.molliq.2019.111137openalex-snapshot

Interaction of trivalent arsenic on different topologies of Fe-doped graphene nanosheets at water environments: A computational study

inferred← citeshttps://doi.org/10.1016/j.molliq.2019.111665openalex-snapshot

Performance of doped graphene nanoadsorbents with first-row transition metals (Sc Zn) for the adsorption of water-soluble trivalent arsenicals: A DFT study

inferred← citeshttps://doi.org/10.1016/j.nanoen.2016.01.030openalex-snapshot

Electrocatalysis enhancement of iron-based catalysts induced by synergy of methanol and oxygen-containing groups

inferred← citeshttps://doi.org/10.1016/j.physe.2016.01.026openalex-snapshot

Electronic and magnetic behaviors of graphene with 5d series transition metal atom substitutions: A first-principles study

inferred← citeshttps://doi.org/10.1016/j.physe.2017.05.015openalex-snapshot

Ab initio calculations for structural, electronic and magnetic behaviors of nitrogenized monolayer graphene decorated with 5d transition metal atoms

inferred← citeshttps://doi.org/10.1016/j.physe.2021.114975openalex-snapshot

Modulating the stability, electronic and reactivity properties of single-atom catalyst anchored graphene by coordination environments

inferred← citeshttps://doi.org/10.1016/j.physe.2021.115082openalex-snapshot

C3Al: A tunable bandgap semiconductor with high electron mobility and negative Poisson’s ratio

inferred← citeshttps://doi.org/10.1016/j.physleta.2018.02.027openalex-snapshot

Manipulation of inherent characteristics of graphene through N and Mg atom co-doping; a DFT study

inferred← citeshttps://doi.org/10.1016/j.pmatsci.2022.100964openalex-snapshot

Advances of atomically dispersed catalysts from single-atom to clusters in energy storage and conversion applications

inferred← citeshttps://doi.org/10.1016/j.rinp.2020.103333openalex-snapshot

Impact of substitutional metallic dopants on the physical and electronic properties of germanene nanoribbons: A first principles study

inferred← citeshttps://doi.org/10.1016/j.spmi.2017.07.039openalex-snapshot

First-principles study on electronic structures and magnetic properties of Eu-doped phosphorene

inferred← citeshttps://doi.org/10.1016/j.spmi.2018.08.009openalex-snapshot

First-principles prediction of ferromagnetism in transition-metal doped monolayer AlN

inferred← citeshttps://doi.org/10.1016/j.spmi.2019.04.027openalex-snapshot

Adsorption of 3d transition-metal atom on Stone-Wales defected arsenene: A theoretical study

inferred← citeshttps://doi.org/10.1016/j.spmi.2021.106841openalex-snapshot

Effects of La and Ce doping on electronic structure and optical properties of janus MoSSe monolayer

inferred← citeshttps://doi.org/10.1016/j.ssc.2016.04.019openalex-snapshot

Tuning electronic and magnetic properties of blue phosphorene by doping Al, Si, As and Sb atom: A DFT calculation

inferred← citeshttps://doi.org/10.1016/j.ssc.2018.03.017openalex-snapshot

Ab initio study of iron adatom-vacancies in armchair graphene nanoribbons

inferred← citeshttps://doi.org/10.1016/j.surfin.2020.100786openalex-snapshot

A first-principles description of the stability of transition-metal doped phosphorene nanosheets

inferred← citeshttps://doi.org/10.1016/j.surfin.2023.103312openalex-snapshot

Effects of carbon vacancies on the CO oxidation on Cu double atom catalyst supported by graphene

inferred← citeshttps://doi.org/10.1016/s1872-2067(20)63536-7openalex-snapshot

Supported dual-atom catalysts: Preparation, characterization, and potential applications

inferred← citeshttps://doi.org/10.1016/s1872-2067(23)64538-3openalex-snapshot

Rational design of Fe-M-N-C based dual-atom catalysts for oxygen reduction electrocatalysis

inferred← citeshttps://doi.org/10.1017/s143192761500450xopenalex-snapshot

Cu Atoms Reknit the Graphene Structures

inferred← citeshttps://doi.org/10.1021/accountsmr.1c00264openalex-snapshot

Breaking the Scaling Relationship Limit: From Single-Atom to Dual-Atom Catalysts

inferred← citeshttps://doi.org/10.1021/acs.chemmater.5b01853openalex-snapshot

Osmium Atoms and Os2 Molecules Move Faster on Selenium-Doped Compared to Sulfur-Doped Boronic Graphenic Surfaces

inferred← citeshttps://doi.org/10.1021/acs.chemrev.8b00501openalex-snapshot

Catalysis with Two-Dimensional Materials Confining Single Atoms: Concept, Design, and Applications

inferred← citeshttps://doi.org/10.1021/acs.chemrev.9b00311openalex-snapshot

Well-Defined Materials for Heterogeneous Catalysis: From Nanoparticles to Isolated Single-Atom Sites

inferred← citeshttps://doi.org/10.1021/acs.inorgchem.2c02192openalex-snapshot

Unraveling the Electronic Effect of Transition-Metal Dopants (M = Fe, Co, Ni, and Cu) and Graphene Substrate on Platinum–Transition Metal Dimers for Hydrogen Evolution Reaction

inferred← citeshttps://doi.org/10.1021/acs.jpcc.0c10802openalex-snapshot

High-Throughput Screening of Nitrogen-Coordinated Bimetal Catalysts for Multielectron Reduction of CO 2 to CH 4 with High Selectivity and Low Limiting Potential

inferred← citeshttps://doi.org/10.1021/acs.jpcc.1c02161openalex-snapshot

Tuning the Coordination Environment to Effect the Electrocatalytic Behavior of a Single-Atom Catalyst toward the Nitrogen Reduction Reaction

inferred← citeshttps://doi.org/10.1021/acs.jpcc.1c02908openalex-snapshot

Activity–Selectivity Enhancement and Catalytic Trend of CO2 Electroreduction on Metallic Dimers Supported by N-Doped Graphene: A Computational Study

inferred← citeshttps://doi.org/10.1021/acs.jpcc.7b00317openalex-snapshot

CO 2 Electroreduction Performance of Phthalocyanine Sheet with Mn Dimer: A Theoretical Study

inferred← citeshttps://doi.org/10.1021/acs.jpcc.8b05395openalex-snapshot

Tailoring the Electronic Structure and Chemical Activity of Iron via Confining into Two-Dimensional Materials

inferred← citeshttps://doi.org/10.1021/acs.jpcc.8b06494openalex-snapshot

Copper Dimer Supported on a C2N Layer as an Efficient Electrocatalyst for CO2 Reduction Reaction: A Computational Study

inferred← citeshttps://doi.org/10.1021/acs.jpcc.9b00060openalex-snapshot

Metal- and Nonmetal-Atom-Modified Graphene as Efficient Catalysts for CO Oxidation Reactions

inferred← citeshttps://doi.org/10.1021/acs.jpcc.9b07702openalex-snapshot

Chemical and Physical Viewpoints About the Bonding in Fullerene–Graphene Hybrid Materials: Interaction on Pristine and Fe-Doped Graphene

inferred← citeshttps://doi.org/10.1021/acs.jpclett.0c00302openalex-snapshot

Cooperative Nitrogen Activation and Ammonia Synthesis on Densely Monodispersed Mo–N–C Sites

inferred← citeshttps://doi.org/10.1021/acs.jpclett.0c00642openalex-snapshot

Design of a Graphene Nitrene Two-Dimensional Catalyst Heterostructure Providing a Well-Defined Site Accommodating One to Three Metals, with Application to CO2 Reduction Electrocatalysis for the Two-Metal Case

inferred← citeshttps://doi.org/10.1021/acs.jpclett.1c01307openalex-snapshot

Cooperative Single-Atom Active Centers for Attenuating the Linear Scaling Effect in the Nitrogen Reduction Reaction

inferred← citeshttps://doi.org/10.1021/acs.jpclett.3c00044openalex-snapshot

Insights into the Electrochemical Production of Hydrogen Peroxide over Single-Atom Co–N–C Catalysts with the Introduction of Carbon Vacancy Defect near the Co–N4 Site

inferred← citeshttps://doi.org/10.1021/acs.jpclett.4c01858openalex-snapshot

Enhanced CO2 Reduction on a Cu-Decorated Single-Atom Catalyst via an Inverse Sandwich M-Graphene-Cu Structure

inferred← citeshttps://doi.org/10.1021/acsaelm.4c01196openalex-snapshot

Two-Dimensional Magnetic Semiconductors by Substitutional Doping of Monolayer PtS 2

inferred← citeshttps://doi.org/10.1021/acscatal.3c00889openalex-snapshot

Comprehensive Mechanism and Microkinetic Model-Driven Rational Screening of 3N-Modulated Single-Atom Catalysts for Propane Dehydrogenation

inferred← citeshttps://doi.org/10.1021/acscatal.5b01165openalex-snapshot

CO2 Electroreduction Performance of Transition Metal Dimers Supported on Graphene: A Theoretical Study

inferred← citeshttps://doi.org/10.1021/acsnano.4c06516openalex-snapshot

Selective Synthesis of Organonitrogen Compounds via Electrochemical C–N Coupling on Atomically Dispersed Catalysts

inferred← citeshttps://doi.org/10.1021/acsnano.5b03476openalex-snapshot

Rotating Anisotropic Crystalline Silicon Nanoclusters in Graphene

inferred← citeshttps://doi.org/10.1021/acsnano.5b05355openalex-snapshot

Thermally Induced Dynamics of Dislocations in Graphene at Atomic Resolution

inferred← citeshttps://doi.org/10.1021/acsnano.5b06050openalex-snapshot

Elongated Silicon–Carbon Bonds at Graphene Edges

inferred← citeshttps://doi.org/10.1021/acsnano.6b01953openalex-snapshot

Planar Vacancies in Sn 1– x Bi x Te Nanoribbons

inferred← citeshttps://doi.org/10.1021/acsnano.6b06274openalex-snapshot

Atomic Structure and Dynamics of Epitaxial 2D Crystalline Gold on Graphene at Elevated Temperatures

inferred← citeshttps://doi.org/10.1021/acsnano.6c04319openalex-snapshot

Machine Learning-Assisted Design Framework of Carbon Edge-Dominated Dual-Atom Catalysts for Urea Electrosynthesis

inferred← citeshttps://doi.org/10.1021/acsnano.8b06057openalex-snapshot

In Situ Atomic-Level Studies of Gd Atom Release and Migration on Graphene from a Metallofullerene Precursor

inferred← citeshttps://doi.org/10.1021/acssuschemeng.5c03261openalex-snapshot

Selective Reduction of Carbon Dioxide to Ethanol by CuPd–MoO2: C–C Coupling Enhanced by Bimetallic Active Sites

inferred← citeshttps://doi.org/10.1021/jacs.1c12705openalex-snapshot

Catalytic Activity Enhancement on Alcohol Dehydrogenation via Directing Reaction Pathways from Single- to Double-Atom Catalysis

inferred← citeshttps://doi.org/10.1021/jacs.2c07208openalex-snapshot

Low-Temperature Acetylene Semi-Hydrogenation over the Pd1–Cu1 Dual-Atom Catalyst

inferred← citeshttps://doi.org/10.1021/jacs.4c14760openalex-snapshot

Targeting Synthesis of Diatomic Catalysts by Selective Etching and Sequential Adsorption of Metal Atom

inferred← citeshttps://doi.org/10.1021/jacs.8b07816openalex-snapshot

Cooperative Spin Transition of Monodispersed FeN 3 Sites within Graphene Induced by CO Adsorption

inferred← citeshttps://doi.org/10.1021/jacs.9b13349openalex-snapshot

Tackling the Activity and Selectivity Challenges of Electrocatalysts toward the Nitrogen Reduction Reaction via Atomically Dispersed Biatom Catalysts

inferred← citeshttps://doi.org/10.1021/jp511574nopenalex-snapshot

Transition Metal Doped Phosphorene: First-Principles Study

inferred← citeshttps://doi.org/10.1038/s41467-021-23517-xopenalex-snapshot

Dual-atom Pt heterogeneous catalyst with excellent catalytic performances for the selective hydrogenation and epoxidation

inferred← citeshttps://doi.org/10.1038/s41467-023-40177-1openalex-snapshot

Synergy of dual-atom catalysts deviated from the scaling relationship for oxygen evolution reaction

inferred← citeshttps://doi.org/10.1038/s41524-019-0152-9openalex-snapshot

Deep learning analysis of defect and phase evolution during electron beam-induced transformations in WS2

inferred← citeshttps://doi.org/10.1038/s41524-022-00733-7openalex-snapshot

Bridging microscopy with molecular dynamics and quantum simulations: an atomAI based pipeline

inferred← citeshttps://doi.org/10.1038/s41578-021-00360-6openalex-snapshot

Atomically precise control in the design of low-nuclearity supported metal catalysts

inferred← citeshttps://doi.org/10.1038/s42004-022-00810-4openalex-snapshot

Surface states of dual-atom catalysts should be considered for analysis of electrocatalytic activity

inferred← citeshttps://doi.org/10.1038/s44160-022-00140-2openalex-snapshot

Two atoms are better than one

inferred← citeshttps://doi.org/10.1039/c5nr05913eopenalex-snapshot

Interactions between C and Cu atoms in single-layer graphene: direct observation and modelling

inferred← citeshttps://doi.org/10.1039/c6cp07311eopenalex-snapshot

Expanding the environmental applications of metal (Al, Ti, Mn, Fe) doped graphene: adsorption and removal of 1,4-dioxane

inferred← citeshttps://doi.org/10.1039/c6cp07654hopenalex-snapshot

On the mechanism of gas adsorption for pristine, defective and functionalized graphene

inferred← citeshttps://doi.org/10.1039/c6cp07710bopenalex-snapshot

Adsorption/desorption process of formaldehyde onto iron doped graphene: a theoretical exploration from density functional theory calculations

inferred← citeshttps://doi.org/10.1039/c6ra21323eopenalex-snapshot

Influence of vacancy defects and 3d transition metal adatoms on the electronic and magnetic properties of graphene

inferred← citeshttps://doi.org/10.1039/c6ra27528aopenalex-snapshot

Theoretical investigation of CO catalytic oxidation by a Fe–PtSe 2 monolayer

inferred← citeshttps://doi.org/10.1039/c7cp00915aopenalex-snapshot

Electrochemical reduction of CO 2 on graphene supported transition metals – towards single atom catalysts

inferred← citeshttps://doi.org/10.1039/c7cp03076bopenalex-snapshot

Oxidized and Si-doped graphene: emerging adsorbents for removal of dioxane

inferred← citeshttps://doi.org/10.1039/c7cp05683dopenalex-snapshot

Theoretical study on geometric, electronic and catalytic performances of Fe dopant pairs in graphene

inferred← citeshttps://doi.org/10.1039/c7ra01406fopenalex-snapshot

Manipulating intrinsic behaviors of graphene by substituting alkaline earth metal atoms in its structure

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