Catalysis
Catalysis
Electrolysis of water catalyst
Reaction Free Energy
Adsorption free energy of H*, OH*, O*, OOH*, free energy step diagram, theoretical overpotential, limiting step
Intermediate Adsorption
Adsorption energy, adsorption configuration, adsorption sites, and bond length changes of H*, OH*, O*, and OOH*
Interfacial Water Structure
Interfacial water distribution, water molecule orientation, hydrogen bond network, O–H RDF, proton transfer, AIMD
Electronic Structure
DOS/PDOS, d-band center, work function, Bader charge, COHP, ELF
Oxygen reduction catalysis
ORR/OER Path
O₂, OOH*, O*, OH* Adsorption free energy, free energy step diagram, theoretical overpotential
Oxygen Molecule Activation
O₂ adsorption configuration, adsorption energy, O–O bond length, Bader charge, differential charge density, DOS/PDOS
Conversion of Discharge Products
Formation energy, decomposition energy barrier, nucleation and decomposition processes of Li₂O₂, NaO₂, ZnO, and Zn(OH)₂
Active Site Analysis
Metal site, defect site, doped site, heterostructure, d-band center, COHP, electronic structure descriptor
CO2/CO electroreduction
CO₂/CO Activation
Adsorption energy, adsorption configuration, bond length change, and charge transfer of CO₂, CO, COOH*, CO*, CHO*, and OCCO*
C1 Product Path
Formation pathways of CO, HCOOH, CH₄, and CH₃OH, free energy changes, and stability of key intermediates
C2+ Product Path
Comparison of C–C coupling, OCCO*, COCHO*, CHCO* intermediates, and the ethylene/ethanol pathway
HER Competition
H* adsorption free energy, comparison of CO₂RR and HER free energy, and sources of selectivity
Interface Microenvironment
Interfacial water structure, cation distribution, local electric field, electric double layer, AIMD interface evolution
Nitrogen cycle electrocatalysis
Nitrogen Species Activation
Adsorption energy, adsorption configuration, bond length change, and charge transfer of N₂, NO₃⁻, NO₂⁻, NO*, N₂H*, and NHx*
Ammonia Formation Pathway
NRR, NO₃RR, NO₂RR Free Energy Step Diagram
Side Reaction Competition
Comparison of NH₃, N₂, NO, and N₂O pathways, HER competition, and changes in free energy
Active Site Analysis
Metallic site, bimetallic site, defect site, single-atom site, DOS/PDOS, Bader charge, COHP