| # | Name | Keywords | Year |
|---|---|---|---|
| 1 | 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 |
| 2 | Theoretical Mecchanistic study of Co Catalytic Oxidation by O2 on an Ultra-Small 13-Atom Bimetalliic Ag7Au6 Cluster | CO oxidation, Bimetallic, Ag7Au6cluster, DFT | 2020 |
| 3 | 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 |
| 4 | 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 |
| 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, OXYGEN REDUCTION REACTION, SYNCHRONOUS-TRANSIT METHOD, DENSITY-FUNCTIONAL THEORY, FORMIC-ACID SYNTHESIS, CARBON-DIOXIDE, EFFICIENT CATALYS, TACTIVE-SITES, METAL, OXIDATION, ELECTROCATALYST | 2021 |
| 6 | 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 |
| 7 | 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 |
| 8 | Electronic and optical properties of cubic bulk and ultrathin surface [001] slab of CsPbBr3 | Band-gap; CsPbBr3; DFT; Optical absorption | 2022 |
| 9 | 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 |
| 10 | 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 |
| 11 | 0 | Isoindigo dye, DSSC, DFT, auxiliary acceptor | 2020 |
| 12 | 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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