| # | Name | Keywords | Year |
|---|---|---|---|
| 1 | High coverage H2O adsorption on CuAl2O4 surface: A DFT study | CuAl2O4 spinel, Adsorption, Water, Phase diagram, Density functional theory, Work function | 2020 |
| 2 | Ti4-Decorated B/N-doped graphene as a high-capacity hydrogen storage material: A DFT study | hydrogen atom, density functional theory, DFT, dopants, Ti4, B- and N-doped graphene | 2021 |
| 3 | Enhanced charge carrier density of a p-n BiOCl/BiVO4 heterostructure by Ni doping for photoelectrochemical applications | Bismuth oxychloride; Bismuth vanadate; Density functional theory; Hydrogen; Photoelectrochemical cell; Water splitting | 2023 |
| 4 | Tailoring doping effect in olivine-type NaMnPO4 : insights from densityfunctional theory | sodium ion, density functional theory, NaMnPO4, rechargeable battery | 2020 |
| 5 | Structural and electronic properties of non-metal doping in Li2FePO4F compound: spin density functional theory | Lithium, density functional theory, Li2FePO4F, rechargeable battery | 2020 |
| 6 | Modulation of electronic and magnetic properties of MoX2 (X = S and Se) monolayer via mono- and co-transition metal dopants: Spin density functional theory | magnetism, monolayer, spin density functional theory, transition metal | 2022 |
| 7 | Electronic and magnetic properties of MoTe2monolayer doped with single and double transition metals: Spin density functional theory | Cobalt, Density functional theory, Energy gap, Iron, Magnetic properties, Molybdenum compounds, Semiconductor doping, Spin polarization, Tellurium compounds | 2023 |
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