| # | Name | Keywords | Year |
|---|---|---|---|
| 1 | Local structure elucidation and reaction mechanism of light naphtha aromatization over Ga embedded H-ZSM-5 zeolite: Combined DFT and experimental study | Pentane aromatizationGa/ZSM-5DFT | 2020 |
| 2 | Removal of H2S to produce hydrogen in the presence of CO on a transition metal-doped ZSM-12 catalyst: a DFT mechanistic study | H2S, ZSM-12 catalyst, DFT mechanistic | 2020 |
| 3 | Theoretical Mecchanistic study of Co Catalytic Oxidation by O2 on an Ultra-Small 13-Atom Bimetalliic Ag7Au6 Cluster | CO oxidation, Bimetallic, Ag7Au6cluster, DFT | 2020 |
| 4 | A DFT study of volatile organic compounds adsorption on transition metal deposited graphene | Volatile organic compounds,Single-vacancy defective graphene,DFT,Transition metal | 2016 |
| 5 | Theoretical insights into catalytic CO2 hydrogenation over single-atom (Fe or Ni) incorporated nitrogen-doped graphene | CO2 hydrogenation, DFT, Nitrogen-doped graphene, Formic acid | 2021 |
| 6 | Metal-doped carbon nanocones as highly efficient catalysts hydrogen storage: Nuclear quantum effect on hydrogen spillover mechanism | DFT, Hydrogen spillover, Hydrogen storage, Carbon nanocone, Nuclear quantum effect (NQE), H/D isotope effect | 2021 |
| 7 | Formic acid dehydrogenation over single atom Pd-deposited carbon nanocones for hydrogen production: a mechanistic DFT study | Formic acid dehydrogenation mechanisms, single palladium, Pd, Pd/dCNC, FA dehydrogenation, DFT | 2021 |
| 8 | Theoretical insights into catalytic CO2 hydrogenation over single-atom (Fe or Ni) incorporated nitrogen-doped graphene | CO2 hydrogenation, DFT, Nitrogen-doped graphene, Formic acid, OXYGEN REDUCTION REACTION, SYNCHRONOUS-TRANSIT METHOD, DENSITY-FUNCTIONAL THEORY, FORMIC-ACID SYNTHESIS, CARBON-DIOXIDE, EFFICIENT CATALYS, TACTIVE-SITES, METAL, OXIDATION, ELECTROCATALYST | 2021 |
| 9 | Mechanistic insight into catalytic carbon dioxide hydrogenation to formic acid over Pt-doped boron nitride nanosheets | DFT, CO2 Hydrogenation, Pt-Boron nitride nanosheets, Formic acid | 2021 |
| 10 | 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 |
| 11 | Intrinsic property and catalytic performance of single and double metal atoms incorporated g-C3N4 for O2 activation: A DFT insight | DFT,2D-materials,O2 activation,SAC,DAC,g-C3N4 | 2021 |
| 12 | Mechanistic and thermodynamic insights into the deoxygenation of palm oils using Ni2P catalyst: A combined experimental and theoretical study | Deoxygenation, Reaction pathways, DFT, Thermodynamics, Biofuel production | 2020 |
| 13 | Combined in situ XAS and DFT studies on the role of Pt in zeolite-supported metal catalysts for selective n-hexane isomerization | DFT, Hexane isomerization, In situ CO2-TPD, In situ XAS, Pt-HY zeolite | 2022 |
| 14 | Electronic and optical properties of cubic bulk and ultrathin surface [001] slab of CsPbBr3 | Band-gap; CsPbBr3; DFT; Optical absorption | 2022 |
| 15 | Mechanistic insights into hydrogen production from formic acid catalyzed by Pd@N-doped graphene: The role of the nitrogen dopant | Decomposition of formic acid,N-doped graphene Catalyst, DFT, Hydrogen energy | 2023 |
| 16 | Mechanistic insights into hydrogen production from formic acid catalyzed by Pd@N-doped graphene: The role of the nitrogen dopant | Catalyst; Decomposition of formic acid; DFT; Hydrogen energy; N-doped graphene | 2023 |
| 17 | 0 | Isoindigo dye, DSSC, DFT, auxiliary acceptor | 2020 |
| 18 | Push-Pull N-Annulated Perylene-Based Sensitizers for Dye-Sensitized Solar Cells: Theoretical Property Tuning by DFT/TDDFT | DFT, dye, sensitized solar cells, perylene dye, push-pull molecule | 2017 |
| 19 | Physicochemical investigation of the enhanced removal of methylene blue from aqueous solution using polydopamine/silver nanoparticles | density functional theory (DFT), dye removal, methylene blue (MB), Polydopamine/silver (PDA/Ag) | 2022 |
| 20 | Physicochemical investigation of the enhanced removal of methylene blue from aqueous solution using polydopamine/silver nanoparticles | density functional theory (DFT); dye removal; methylene blue (MB); Polydopamine/silver (PDA/Ag) | 2023 |
| 21 | Adsorption kinetic and thermodynamic studies of the dyeing process of pineapple leaf fibre with berberine dye and modeling of associated interactions | Adsorption; isotherm; berberine; cellulose dyeing DFT modeling; natural dyeing; pineapple fibre | 2023 |
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