Anode, Polyanionic compounds, Surfaces, Rechargeable Batteries, Density functional theory
Fe2P-CoP/CeO2 electrocatalysts, three-phase heterojunction, modulation of interfacial charge density, overall water splitting
H2S selective oxidation, Carbon nitride, single Fe atom, quasi-MvK mechanism, Density functional theory, heterogeneous catalysis
metal single atom, Poly(heptazine imide), acetylene semi-hydrogenation, hydroxyl group, density functional theory calculations
metal single atom, Poly(heptazine imide), acetylene semi-hydrogenation, hydroxyl group, Density functional theory calculations
metal single atom, poly(heptazine imide), acetylene semi-hydrogenation, hydroxyl group, density functional theory calculations
Potassium ions, Poly(heptazine imide), Pt cocatalyst, Hydrogen evolution reaction, Density functional theory calculations
first-principles method, bimetallic catalyst, CO2 hydrogenation to methanol, Reaction Mechanism, surface atomic ratio
TiN, CO2 reduction, Lewis acid sites, Density functional theory, Coordination-tuned
hydrogen evolution reaction, Crystalline carbon nitride, Poly(triazine imide), Transition metal clusters, Density functional theory calculations
CO2 reduction reaction, nonadiabatic molecular dynamics, charge compensation, charge carrier lifetime
Cu clusters, poly(heptazine imide), acetylene semi-hydrogenation, reaction activity and selectivity, density functional theory calculations
DFT, CO2 reduction, frustrated Lewis acid-base pairs, quasi-MvK, "acceptance-donation" process
Two-dimensional infrared correlation spectroscopy (2D IR COS), Vanadoborate, Quantum chemical
Hydrogen evolution reaction, Crystalline carbon nitride, Poly(triazine imide), Transition metal clusters, Density functional theory calculations
Density functional Theory, CO2RR, deep reduction product, MXene-based SAC, functional group
