Xiamen, 361005
China
Xiamen University
LLZO, phase transition, vacancies, lithium-ion conductivity
nitrogen reduction reaction, density functional theory, electrocatalytic, two-dimensional metal-carbon material, single-atom catalysts
A. two-dimensional materials D. electronic structure
two-dimensional materials, Structural properties, Electronic structures, Diffusion properties, First-principles calculations
first-principles calculations, SiC6, dioxygen activation, selective spin injection, spin-orbit coupling
Formation energy, Oxygen vacancy, α-Na2FePO4F, β-Na2FePO4F
First-principles calculations, constant-potential method, SiFeN6-graphene, CO2 electrocatalytic reduction reaction, synergistic effect
doping, Li2FeSiO4, formation energy, Electronic structures, First-principles calculations
Janus monolayer MoSSe, Stress-Strain, mechanical properties, First-principles calculations
Thermal expansion coefficient, quasi-harmonic approximation, Monolayer WSe2, anharmonicity, Layer thickness
rare earth doping, electronic structures, Li migration, Li2FeSiO4, first-principles method
