| # | Name | Keywords | Year |
|---|---|---|---|
| 1 | DFT Study of Catalytic CO2 Hydrogenation over Pt-Decorated Carbon Nanocones: H2 Dissociation Combined with the Spillover Mechanism | CO2 Hydrogenation, Spillover Mechanism, Pt/dCNC catalyst, formic acid (FA), catalytic | 2019 |
| 2 | 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 |
| 3 | 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 |
| 4 | 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 |
| 5 | 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 |
| 6 | Inhibition of Mycobacterium tuberculosis InhA by 3-nitropropanoic acid | Bacterial Proteins, Binding Sites, Hydrogen Bonding, Hydrophobic and Hydrophilic Interactions, Models, Molecular, Mycobacterium tuberculosis, NAD, Nitro Compounds, Oxidoreductases, Phenyl Ethers, Propionates, Protein Binding, Protein Conformation, Structure-Activity Relationship | 2022 |
| 7 | 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 |
| 8 | 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 |
| 9 | 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 |
| 10 | 0 | fluorescence turn-on; fluorescent sensor; fluorometric paper-based test kit; hydrogen cyanide (HCN); nitrogen-doped graphene quantum dots (N-GQDs) | 2023 |
| 11 | Advancing CO2 hydrogenation to formic Acid: DFT insights into Frustrated Lewis Pair−Functionalized UiO−67 catalysts | Lewis acid, Lewis base, Density functional theory, CO2 hydrogenation, CO2 conversion, formic acid | 2024 |
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