Rare-earth nickelates, Structural characterization, Field emission response, Density functional study
Rare-earth nickelates, structural characterization, Field emission response, Density functional study
H2 storage, 2D-materials, Mg-substitution, BeN4 monolayer, Density Functional Theory.
Biphenylene, Nitrobenzene, Density Functional Theory, Recovery time, Molecular Dynamics, Diffusion energy barrier
- Cyclo-18 ring, Density Functional Theory, optical absorption, HOMO-LUMO gap, natural population analysis
Interfaces, Bi-functional, Hydrogen-spillover, Activation Energy, Density Functional Theory, Work-function.
interfaces, Bi-functional, Hydrogen-spillover, HBE/OHBE, Activation Energy, Density Functional Theory, Work-function, Electrical Double Layer
Density Functional Theory, 2D Polyaramid, Hydrogen Storage, Molecular Dynamics, Hydrogen Energy.
Non-metallic doping, sulfur, electrocatalyst, water electrolysis, metal selenides
Holey Graphyne, hydrogen evolution reaction, Gibbs free energy, first principles simulations, ab initio molecular dynamics
Sb₂S₃, 2D MoO₃, SCAPS-1D, DFT
Oxygen evolution reaction, First principles simulations, Ab initio molecular dynamics, Holey Graphyne, Electrocatalyst
TM-doped Nb2S2C, Hydrogen Evolution Reaction, simulations, first principles calculations, ab initio molecular dynamics
