Research graph
References from The Tradeoff behind Optimal 3-Fold (C,N)-Coordinated Single-Atom Catalysts. Local targets link to admitted publications; unresolved targets remain external evidence.
Advancements in thermoelectric materials: optimization strategies for enhancing energy conversion
10.1039/d4ta03666b · 2024 · External reference
Toward Efficient Thermoelectric Materials and Devices: Advances, Challenges, and Opportunities
10.1021/acs.chemrev.5c00060 · 2025 · External reference
Compromise between energy density and stability: Proper capacity balancing enables high-performance solid-state batteries
10.1016/j.ensm.2026.105045 · 2026 · External reference
Effect of Antagonistic Binder–Catalyst Interactions on Catalytic Activity in Lithium–Sulfur Batteries
10.1002/anie.202523849 · 2026 · External reference
Experimental Sabatier plot for predictive design of active and stable Pt-alloy oxygen reduction reaction catalysts
10.1038/s41929-022-00797-0 · 2022 · External reference
Deciphering the issue of single-atom catalyst stability
10.1016/j.coche.2023.100921 · 2023 · External reference
Single-atom alloy catalysts designed by first-principles calculations and artificial intelligence
10.1038/s41467-021-22048-9 · 2021 · External reference
Investigating the Reactivity of Single Atom Alloys Using Density Functional Theory
10.1007/s11244-018-0899-0 · 2018 · External reference
Unravelling the origin of bifunctional OER/ORR activity for single-atom catalysts supported on C2N by DFT and machine learning
10.1039/d1ta04256d · 2021 · External reference
Tuning the coordination environment of single-atom catalyst M-N-C towards selective hydrogenation of functionalized nitroarenes
10.1007/s12274-021-3511-z · 2022 · External reference
Efficient single-atom Ni for catalytic transfer hydrogenation of furfural to furfuryl alcohol
10.1039/d0ta10838c · 2021 · External reference
Engineering the Ni-N3 microenvironment: Electronic and spatial effect significantly improves the performance of the thermal catalytic acetylene semi-hydrogenation
10.1016/j.cej.2025.163867 · 2025 · External reference
Pd single-atom catalysts on nitrogen-doped graphene for the highly selective photothermal hydrogenation of acetylene to ethylene
10.1002/adma.201900509 · 2019 · External reference
Anchoring Cu1 species over nanodiamond graphene for semi-hydrogenation of acetylene
10.1038/s41467-019-12460-7 · 2019 · External reference
Molecular Scaffolding Strategy with Synergistic Active Centers To Facilitate Electrocatalytic CO2 Reduction to Hydrocarbon/Alcohol
10.1021/jacs.7b10817 · 2017 · External reference
Atomically Dispersed Single Ni Site Catalysts for Nitrogen Reduction toward Electrochemical Ammonia Synthesis Using N2 and H2O
10.1002/smtd.201900821 · 2020 · External reference
Single-Atom Pd1/Graphene Catalyst Achieved by Atomic Layer Deposition: Remarkable Performance in Selective Hydrogenation of 1,3-Butadiene
10.1021/jacs.5b06485 · 2015 · External reference
Local structural environment of single-atom catalysts
10.1039/d3qi01576a · 2023 · External reference
Why gold is the noblest of all the metals
10.1038/376238a0 · 1995 · External reference
Strain and coordination effects in the adsorption properties of early transition metals: A density-functional theory study
10.1103/physrevb.81.033402 · 2010 · External reference
Free-atom-like d states in single-atom alloy catalysts
10.1038/s41557-018-0125-5 · 2018 · External reference
Lonely Atoms with Special Gifts: Breaking Linear Scaling Relationships in Heterogeneous Catalysis with Single-Atom Alloys
10.1021/acs.jpclett.8b01888 · 2018 · External reference
Machine learning for design principles for single atom catalysts towards electrochemical reactions
10.1039/d2ta02039d · 2022 · External reference
Accelerated discovery of CO2 electrocatalysts using active machine learning
10.1038/s41586-020-2242-8 · 2020 · External reference
Machine Learning for Heterogeneous Catalyst Design and Discovery
10.1002/aic.16198 · 2018 · External reference
Materials Genes of CO2 Hydrogenation on Supported Cobalt Catalysts: An Artificial Intelligence Approach Integrating Theoretical and Experimental Data
10.1021/jacs.3c12984 · 2024 · External reference
SISSO: A compressed-sensing method for identifying the best low-dimensional descriptor in an immensity of offered candidates
10.1103/physrevmaterials.2.083802 · 2018 · External reference
Beyond scaling relations for the description of catalytic materials
10.1021/acscatal.8b04478 · 2019 · External reference
Interpretable machine learned predictions of adsorption energies at the metal–oxide interface
10.1063/5.0282674 · 2025 · External reference
2D conductive metal–organic frameworks for NO electrochemical reduction: a first-principles study
10.1039/d4ta04795h · 2024 · External reference
Descriptors for Hydrogen Evolution on Single Atom Catalysts in Nitrogen-Doped Graphene
10.1021/acs.jpcc.0c04432 · 2020 · External reference
Metal–support frontier orbital interactions in single-atom catalysis
10.1038/s41586-025-08747-z · 2025 · External reference
Orbital Dependence in Single-Atom Electrocatalytic Reactions
10.1021/acs.jpclett.2c01381 · 2022 · External reference
Selective Orbital Coupling: An Adsorption Mechanism in Single-Atom Catalysis
10.1021/jacs.3c13119 · 2024 · External reference
Unresolved reference
2019 · External reference
“Inside Out” Growth Method for High-Quality Nitrogen-Doped Graphene
10.1016/j.carbon.2020.09.056 · 2021 · External reference
Stability and Catalytic Performance of Single-Atom Catalysts Supported on Doped and Defective Graphene for CO2 Hydrogenation to Formic Acid: A First-Principles Study
10.1021/acsanm.1c00959 · 2021 · External reference
Iron Single-Atom Catalysts Anchored on Defect-Engineered N-Doped Graphene Reveal an Interplay between CO2 Reduction Activity and Stability
10.1021/acssuschemeng.5c01417 · 2025 · External reference
Stability, Electronic and Magnetic Properties of In-Plane Defects in Graphene: A First-Principles Study
10.1021/jp2121609 · 2012 · External reference
Transition Metal Atoms Embedded in Graphene: How Nitrogen Doping Increases CO Oxidation Activity
10.1021/acscatal.9b01944 · 2019 · External reference
Selective hydrogenation of acetylene on graphene-supported non-noble metal single-atom catalys
10.1007/s40843-020-1426-0 · 2020 · External reference
Single-atom catalysts for CO2 electroreduction with significant activity and selectivity improvements
10.1039/c6sc03911a · 2017 · External reference
TM atoms on B/N doped defective graphene as a catalyst for oxygen reduction reaction: a theoretical study
10.1039/c5ra15315h · 2015 · External reference
Mechanism of Catalytic Transfer Hydrogenation for Furfural Using Single Ni Atom Catalysts Anchored to Nitrogen-Doped Graphene Sheets
10.1021/acs.inorgchem.2c00670 · 2022 · External reference
Unveiling the Ir single atoms as selective active species for the partial hydrogenation of butadiene by operando XAS
10.1039/d2nr00994c · 2022 · External reference
Theory of the crystal structures of selenium and tellurium: the effect of generalized-gradient corrections to the local-density approximation
10.1103/physrevb.50.13181 · 1994 · External reference
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
10.1016/0927-0256(96)00008-0 · 1996 · External reference
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
10.1103/physrevb.54.11169 · 1996 · External reference
Projector augmented-wave method
10.1103/physrevb.50.17953 · 1994 · External reference
10.1103/physrevlett.77.3865
10.1103/physrevlett.77.3865 · 1996 · External reference
Special points for Brillouin-zone integrations
10.1103/physrevb.13.5188 · 1976 · External reference
How N-Doping Promotes Hydrogen Dissociation at Graphene-Based Single-Atom Catalysts
10.1021/acs.jpclett.5c03805 · 2026 · External reference
Toward Stable Single-Atom Catalysts for Electro- and Thermocatalytic Applications: Conventional Approaches and Emergent Strategies
10.1021/acscatal.6c01167 · 2026 · External reference
Electronic structure factors and the importance of adsorbate effects in chemisorption on surface alloys
10.1038/s41524-022-00846-z · 2022 · External reference
Electronic Properties of Single-Atom Metal Catalysts Supported on Nitrogen-Doped Carbon
10.1021/acs.jpcc.4c03232 · 2024 · External reference
Integrated learning-assisted design of metal–nitrogen–carbon single-atom catalysts: electronegativity regulates the coupling rules of interfacial valence electrons
10.1039/d6sc00422a · 2026 · External reference
Modulating the d-band centers by coordination environment regulation of single-atom Ni on porous carbon fibers for overall water splitting
10.1016/j.nanoen.2022.107266 · 2022 · External reference
Revisiting the universal principle for the rational design of single-atom electrocatalysts
10.1038/s41929-023-01106-z · 2024 · External reference
Theoretical investigation on graphene-supported single-atom catalysts for electrochemical CO2 reduction
10.1039/d0cy01870h · 2020 · External reference
Effects of d-band shape on the surface reactivity of transition-metal alloys
10.1103/physrevb.89.115114 · 2014 · External reference
Understanding the Activity of Single-Atom Catalysis from Frontier Orbitals
10.1103/physrevlett.125.156001 · 2020 · External reference
Descriptors for hydrogen evolution on single atom catalysts in nitrogen-doped graphene
10.1021/acs.jpcc.0c04432 · 2020 · External reference
A transferable prediction model of molecular adsorption on metals based on adsorbate and substrate properties
10.1039/d2cp01572b · 2022 · External reference
Clarifying the Adsorption of Triphenylamine on Au(111): Filling the HOMO–LUMO Gap
10.1021/acs.jpcc.1c08877 · 2022 · External reference
Predicting adsorption on metals: simple yet effective descriptors for surface catalysis
10.1039/c3cp42965b · 2013 · External reference
Absolute electronegativity and hardness: applications to organic chemistry
10.1021/jo00267a034 · 1989 · External reference
Single-Atom CrN4 Sites Designed for Durable Oxygen Reduction Catalysis in Acid Media
10.1002/anie.201906289 · 2019 · External reference
Oxygen-Coordinated Cr Single-Atom Catalyst for Oxygen Reduction Reaction in Proton Exchange Membrane Fuel Cells
10.1002/anie.202500500 · 2025 · External reference
Self-adjusting CrN4 sites with peripheral engineering: diversifying catalyst library for selective O2 reduction to H2O2 in acidic media
10.1016/j.scib.2025.11.050 · 2026 · External reference
Breaking the Bro̷nsted–Evans–Polanyi Relation with Dual-Metal Sites
10.1021/acs.jpclett.5c02446 · 2025 · External reference
One-pot synthesis of single-atom iridium on ordered mesoporous carbon-based materials for direct dehydrogenation of lower alkanes
10.26599/nr.2025.94907867 · 2026 · External reference
Framework-Derived Tungsten Single-Atom Catalyst for Oxygen Reduction Reaction
10.1021/acs.energyfuels.1c00758 · 2021 · External reference
Atomic-Scale Tailoring and Molecular-Level Tracking of Oxygen-Containing Tungsten Single-Atom Catalysts with Enhanced Singlet Oxygen Generation
10.1021/acsami.1c09016 · 2021 · External reference
Revealing the origin of single-atom W activity in H2O2 electrocatalytic production: Charge symmetry-breaking
10.1002/cey2.581 · 2024 · External reference
Theoretical understandings of graphene-based metal single-atom catalysts: stability and catalytic performance
10.1021/acs.chemrev.0c00818 · 2020 · External reference
Tuning the metal–support interactions in transition metal-anchored heteroatom-doped graphene single-atom catalysts
10.1039/d6cp00932h · 2026 · External reference
Pd single-atom catalysts on nitrogen-doped graphene for the highly selective photothermal hydrogenation of acetylene to ethylene
10.1002/adma.201900509 · ExternalCitation · doi-reference
Machine Learning for Heterogeneous Catalyst Design and Discovery
10.1002/aic.16198 · ExternalCitation · doi-reference
Single-Atom CrN4 Sites Designed for Durable Oxygen Reduction Catalysis in Acid Media
10.1002/anie.201906289 · ExternalCitation · doi-reference
Oxygen-Coordinated Cr Single-Atom Catalyst for Oxygen Reduction Reaction in Proton Exchange Membrane Fuel Cells
10.1002/anie.202500500 · ExternalCitation · doi-reference
Effect of Antagonistic Binder–Catalyst Interactions on Catalytic Activity in Lithium–Sulfur Batteries
10.1002/anie.202523849 · ExternalCitation · doi-reference
Revealing the origin of single-atom W activity in H2O2 electrocatalytic production: Charge symmetry-breaking
10.1002/cey2.581 · ExternalCitation · doi-reference
Atomically Dispersed Single Ni Site Catalysts for Nitrogen Reduction toward Electrochemical Ammonia Synthesis Using N2 and H2O
10.1002/smtd.201900821 · ExternalCitation · doi-reference
Investigating the Reactivity of Single Atom Alloys Using Density Functional Theory
10.1007/s11244-018-0899-0 · ExternalCitation · doi-reference
Tuning the coordination environment of single-atom catalyst M-N-C towards selective hydrogenation of functionalized nitroarenes
10.1007/s12274-021-3511-z · ExternalCitation · doi-reference
Selective hydrogenation of acetylene on graphene-supported non-noble metal single-atom catalys
10.1007/s40843-020-1426-0 · ExternalCitation · doi-reference
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
10.1016/0927-0256(96)00008-0 · ExternalCitation · doi-reference
“Inside Out” Growth Method for High-Quality Nitrogen-Doped Graphene
10.1016/j.carbon.2020.09.056 · ExternalCitation · doi-reference
Engineering the Ni-N3 microenvironment: Electronic and spatial effect significantly improves the performance of the thermal catalytic acetylene semi-hydrogenation
10.1016/j.cej.2025.163867 · ExternalCitation · doi-reference
Deciphering the issue of single-atom catalyst stability
10.1016/j.coche.2023.100921 · ExternalCitation · doi-reference
Compromise between energy density and stability: Proper capacity balancing enables high-performance solid-state batteries
10.1016/j.ensm.2026.105045 · ExternalCitation · doi-reference
Modulating the d-band centers by coordination environment regulation of single-atom Ni on porous carbon fibers for overall water splitting
10.1016/j.nanoen.2022.107266 · ExternalCitation · doi-reference
Self-adjusting CrN4 sites with peripheral engineering: diversifying catalyst library for selective O2 reduction to H2O2 in acidic media
10.1016/j.scib.2025.11.050 · ExternalCitation · doi-reference
Theoretical understandings of graphene-based metal single-atom catalysts: stability and catalytic performance
10.1021/acs.chemrev.0c00818 · ExternalCitation · doi-reference
Toward Efficient Thermoelectric Materials and Devices: Advances, Challenges, and Opportunities
10.1021/acs.chemrev.5c00060 · ExternalCitation · doi-reference
Framework-Derived Tungsten Single-Atom Catalyst for Oxygen Reduction Reaction
10.1021/acs.energyfuels.1c00758 · ExternalCitation · doi-reference
Mechanism of Catalytic Transfer Hydrogenation for Furfural Using Single Ni Atom Catalysts Anchored to Nitrogen-Doped Graphene Sheets
10.1021/acs.inorgchem.2c00670 · ExternalCitation · doi-reference
Descriptors for hydrogen evolution on single atom catalysts in nitrogen-doped graphene
10.1021/acs.jpcc.0c04432 · ExternalCitation · doi-reference
Clarifying the Adsorption of Triphenylamine on Au(111): Filling the HOMO–LUMO Gap
10.1021/acs.jpcc.1c08877 · ExternalCitation · doi-reference
Electronic Properties of Single-Atom Metal Catalysts Supported on Nitrogen-Doped Carbon
10.1021/acs.jpcc.4c03232 · ExternalCitation · doi-reference
Orbital Dependence in Single-Atom Electrocatalytic Reactions
10.1021/acs.jpclett.2c01381 · ExternalCitation · doi-reference
Breaking the Bro̷nsted–Evans–Polanyi Relation with Dual-Metal Sites
10.1021/acs.jpclett.5c02446 · ExternalCitation · doi-reference
How N-Doping Promotes Hydrogen Dissociation at Graphene-Based Single-Atom Catalysts
10.1021/acs.jpclett.5c03805 · ExternalCitation · doi-reference
Lonely Atoms with Special Gifts: Breaking Linear Scaling Relationships in Heterogeneous Catalysis with Single-Atom Alloys
10.1021/acs.jpclett.8b01888 · ExternalCitation · doi-reference
Atomic-Scale Tailoring and Molecular-Level Tracking of Oxygen-Containing Tungsten Single-Atom Catalysts with Enhanced Singlet Oxygen Generation
10.1021/acsami.1c09016 · ExternalCitation · doi-reference
Stability and Catalytic Performance of Single-Atom Catalysts Supported on Doped and Defective Graphene for CO2 Hydrogenation to Formic Acid: A First-Principles Study
10.1021/acsanm.1c00959 · ExternalCitation · doi-reference
Toward Stable Single-Atom Catalysts for Electro- and Thermocatalytic Applications: Conventional Approaches and Emergent Strategies
10.1021/acscatal.6c01167 · ExternalCitation · doi-reference
Beyond scaling relations for the description of catalytic materials
10.1021/acscatal.8b04478 · ExternalCitation · doi-reference
Transition Metal Atoms Embedded in Graphene: How Nitrogen Doping Increases CO Oxidation Activity
10.1021/acscatal.9b01944 · ExternalCitation · doi-reference
Iron Single-Atom Catalysts Anchored on Defect-Engineered N-Doped Graphene Reveal an Interplay between CO2 Reduction Activity and Stability
10.1021/acssuschemeng.5c01417 · ExternalCitation · doi-reference
Materials Genes of CO2 Hydrogenation on Supported Cobalt Catalysts: An Artificial Intelligence Approach Integrating Theoretical and Experimental Data
10.1021/jacs.3c12984 · ExternalCitation · doi-reference
Selective Orbital Coupling: An Adsorption Mechanism in Single-Atom Catalysis
10.1021/jacs.3c13119 · ExternalCitation · doi-reference
Single-Atom Pd1/Graphene Catalyst Achieved by Atomic Layer Deposition: Remarkable Performance in Selective Hydrogenation of 1,3-Butadiene
10.1021/jacs.5b06485 · ExternalCitation · doi-reference
Molecular Scaffolding Strategy with Synergistic Active Centers To Facilitate Electrocatalytic CO2 Reduction to Hydrocarbon/Alcohol
10.1021/jacs.7b10817 · ExternalCitation · doi-reference
Absolute electronegativity and hardness: applications to organic chemistry
10.1021/jo00267a034 · ExternalCitation · doi-reference
Stability, Electronic and Magnetic Properties of In-Plane Defects in Graphene: A First-Principles Study
10.1021/jp2121609 · ExternalCitation · doi-reference
Why gold is the noblest of all the metals
10.1038/376238a0 · ExternalCitation · doi-reference
Anchoring Cu1 species over nanodiamond graphene for semi-hydrogenation of acetylene
10.1038/s41467-019-12460-7 · ExternalCitation · doi-reference
Single-atom alloy catalysts designed by first-principles calculations and artificial intelligence
10.1038/s41467-021-22048-9 · ExternalCitation · doi-reference
Electronic structure factors and the importance of adsorbate effects in chemisorption on surface alloys
10.1038/s41524-022-00846-z · ExternalCitation · doi-reference
Free-atom-like d states in single-atom alloy catalysts
10.1038/s41557-018-0125-5 · ExternalCitation · doi-reference
Accelerated discovery of CO2 electrocatalysts using active machine learning
10.1038/s41586-020-2242-8 · ExternalCitation · doi-reference
Metal–support frontier orbital interactions in single-atom catalysis
10.1038/s41586-025-08747-z · ExternalCitation · doi-reference
Experimental Sabatier plot for predictive design of active and stable Pt-alloy oxygen reduction reaction catalysts
10.1038/s41929-022-00797-0 · ExternalCitation · doi-reference
Revisiting the universal principle for the rational design of single-atom electrocatalysts
10.1038/s41929-023-01106-z · ExternalCitation · doi-reference
Predicting adsorption on metals: simple yet effective descriptors for surface catalysis
10.1039/c3cp42965b · ExternalCitation · doi-reference
TM atoms on B/N doped defective graphene as a catalyst for oxygen reduction reaction: a theoretical study
10.1039/c5ra15315h · ExternalCitation · doi-reference
Single-atom catalysts for CO2 electroreduction with significant activity and selectivity improvements
10.1039/c6sc03911a · ExternalCitation · doi-reference
Theoretical investigation on graphene-supported single-atom catalysts for electrochemical CO2 reduction
10.1039/d0cy01870h · ExternalCitation · doi-reference
Efficient single-atom Ni for catalytic transfer hydrogenation of furfural to furfuryl alcohol
10.1039/d0ta10838c · ExternalCitation · doi-reference
Unravelling the origin of bifunctional OER/ORR activity for single-atom catalysts supported on C2N by DFT and machine learning
10.1039/d1ta04256d · ExternalCitation · doi-reference
A transferable prediction model of molecular adsorption on metals based on adsorbate and substrate properties
10.1039/d2cp01572b · ExternalCitation · doi-reference
Unveiling the Ir single atoms as selective active species for the partial hydrogenation of butadiene by operando XAS
10.1039/d2nr00994c · ExternalCitation · doi-reference
Machine learning for design principles for single atom catalysts towards electrochemical reactions
10.1039/d2ta02039d · ExternalCitation · doi-reference
Local structural environment of single-atom catalysts
10.1039/d3qi01576a · ExternalCitation · doi-reference
Advancements in thermoelectric materials: optimization strategies for enhancing energy conversion
10.1039/d4ta03666b · ExternalCitation · doi-reference
2D conductive metal–organic frameworks for NO electrochemical reduction: a first-principles study
10.1039/d4ta04795h · ExternalCitation · doi-reference
Tuning the metal–support interactions in transition metal-anchored heteroatom-doped graphene single-atom catalysts
10.1039/d6cp00932h · ExternalCitation · doi-reference
Integrated learning-assisted design of metal–nitrogen–carbon single-atom catalysts: electronegativity regulates the coupling rules of interfacial valence electrons
10.1039/d6sc00422a · ExternalCitation · doi-reference
Interpretable machine learned predictions of adsorption energies at the metal–oxide interface
10.1063/5.0282674 · ExternalCitation · doi-reference
Special points for Brillouin-zone integrations
10.1103/physrevb.13.5188 · ExternalCitation · doi-reference
Theory of the crystal structures of selenium and tellurium: the effect of generalized-gradient corrections to the local-density approximation
10.1103/physrevb.50.13181 · ExternalCitation · doi-reference
Projector augmented-wave method
10.1103/physrevb.50.17953 · ExternalCitation · doi-reference
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
10.1103/physrevb.54.11169 · ExternalCitation · doi-reference
Strain and coordination effects in the adsorption properties of early transition metals: A density-functional theory study
10.1103/physrevb.81.033402 · ExternalCitation · doi-reference
Effects of d-band shape on the surface reactivity of transition-metal alloys
10.1103/physrevb.89.115114 · ExternalCitation · doi-reference
Understanding the Activity of Single-Atom Catalysis from Frontier Orbitals
10.1103/physrevlett.125.156001 · ExternalCitation · doi-reference
10.1103/physrevlett.77.3865
10.1103/physrevlett.77.3865 · ExternalCitation · doi-reference
SISSO: A compressed-sensing method for identifying the best low-dimensional descriptor in an immensity of offered candidates
10.1103/physrevmaterials.2.083802 · ExternalCitation · doi-reference
One-pot synthesis of single-atom iridium on ordered mesoporous carbon-based materials for direct dehydrogenation of lower alkanes
10.26599/nr.2025.94907867 · ExternalCitation · doi-reference
