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Catalysis

Catalysis


Electrolysis of water catalyst

Reaction Free Energy

Reaction Free Energy

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Adsorption free energy of H*, OH*, O*, OOH*, free energy step diagram, theoretical overpotential, limiting step
Intermediate Adsorption

Intermediate Adsorption

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Adsorption energy, adsorption configuration, adsorption sites, and bond length changes of H*, OH*, O*, and OOH*
Interfacial Water Structure

Interfacial Water Structure

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Interfacial water distribution, water molecule orientation, hydrogen bond network, O–H RDF, proton transfer, AIMD
Electronic Structure

Electronic Structure

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DOS/PDOS, d-band center, work function, Bader charge, COHP, ELF

Oxygen reduction catalysis

ORR/OER Path

ORR/OER Path

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O₂, OOH*, O*, OH* Adsorption free energy, free energy step diagram, theoretical overpotential
Oxygen Molecule Activation

Oxygen Molecule Activation

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O₂ adsorption configuration, adsorption energy, O–O bond length, Bader charge, differential charge density, DOS/PDOS
Conversion of Discharge Products

Conversion of Discharge Products

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Formation energy, decomposition energy barrier, nucleation and decomposition processes of Li₂O₂, NaO₂, ZnO, and Zn(OH)₂
Active Site Analysis

Active Site Analysis

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Metal site, defect site, doped site, heterostructure, d-band center, COHP, electronic structure descriptor

CO2/CO electroreduction

CO₂/CO Activation

CO₂/CO Activation

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Adsorption energy, adsorption configuration, bond length change, and charge transfer of CO₂, CO, COOH*, CO*, CHO*, and OCCO*
C1 Product Path

C1 Product Path

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Formation pathways of CO, HCOOH, CH₄, and CH₃OH, free energy changes, and stability of key intermediates
C2+ Product Path

C2+ Product Path

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Comparison of C–C coupling, OCCO*, COCHO*, CHCO* intermediates, and the ethylene/ethanol pathway
HER Competition

HER Competition

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H* adsorption free energy, comparison of CO₂RR and HER free energy, and sources of selectivity
Interface Microenvironment

Interface Microenvironment

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Interfacial water structure, cation distribution, local electric field, electric double layer, AIMD interface evolution

Nitrogen cycle electrocatalysis

Nitrogen Species Activation

Nitrogen Species Activation

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Adsorption energy, adsorption configuration, bond length change, and charge transfer of N₂, NO₃⁻, NO₂⁻, NO*, N₂H*, and NHx*
Ammonia Formation Pathway

Ammonia Formation Pathway

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NRR, NO₃RR, NO₂RR Free Energy Step Diagram
Side Reaction Competition

Side Reaction Competition

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Comparison of NH₃, N₂, NO, and N₂O pathways, HER competition, and changes in free energy
Active Site Analysis

Active Site Analysis

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Metallic site, bimetallic site, defect site, single-atom site, DOS/PDOS, Bader charge, COHP