Browsing by Subject Hydrogen evolution reaction
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 11-Jul-2024 | /HEA-QDs/Bader_charge_calculations/Metal_sites_in_corresponding_pure_metals Co(111) | Zhao, Hao | vasp; 5.4.1; 05Feb16 (build Aug 31 2021 10:05:11) complex | Single point | DFT | - | -481.65707063; eV | |||
 | 11-Jul-2024 | /HEA-QDs/Bader_charge_calculations/Metal_sites_in_corresponding_pure_metals Fe_(111) | Zhao, Hao | vasp; 5.4.1; 05Feb16 (build Aug 31 2021 10:05:11) complex | Single point | DFT | - | -583.21557360; eV | |||
 | 11-Jul-2024 | /HEA-QDs/Bader_charge_calculations/Metal_sites_in_corresponding_pure_metals Mo_(111) | Zhao, Hao | vasp; 5.4.1; 05Feb16 (build Aug 31 2021 10:05:11) complex | Single point | DFT | - | -810.29041322; eV | |||
 | 11-Jul-2024 | /HEA-QDs/Bader_charge_calculations/Metal_sites_in_corresponding_pure_metals Ni(111) | Zhao, Hao | vasp; 5.4.1; 05Feb16 (build Aug 31 2021 10:05:11) complex | Single point | DFT | - | -365.51987736; eV | |||
 | 11-Jul-2024 | /HEA-QDs/Bader_charge_calculations/Metal_sites_in_corresponding_pure_metals Pt_(111) | Zhao, Hao | vasp; 5.4.1; 05Feb16 (build Aug 31 2021 10:05:11) complex | Single point | DFT | - | -467.69656479; eV | |||
 | 11-Jul-2024 | /HEA-QDs/Bader_charge_calculations/Metal_sites_in_corresponding_pure_metals Ru_(001) | Zhao, Hao | vasp; 5.4.1; 05Feb16 (build Aug 31 2021 10:05:11) complex | Single point | DFT | - | -678.29428645; eV | |||
 | 11-Jul-2024 | /HEA-QDs/Bader_charge_calculations/Metal_sites_in_HEA-QDs HEA-QDs | Zhao, Hao | vasp; 5.4.1; 05Feb16 (build Aug 31 2021 10:05:11) complex | Single point | DFT | - | -593.98062199; eV | |||
 | 11-Jul-2024 | /HEA-QDs/Bader_charge_calculations/Metal_sites_in_HEA-QDs/-0_1_V_(vs_RHE)-HEA-QDs-H HEA-QDs-Pt-H | Zhao, Hao | vasp; 5.4.1; 05Feb16 (build Jan 16 2022 12:47:26) complex | Single point | DFT | - | -595.74941202; eV | |||
 | 11-Jul-2024 | /HEA-QDs/Bader_charge_calculations/Metal_sites_in_HEA-QDs/-0_1_V_(vs_RHE)-HEA-QDs-H HEA-QDs-Ru-H | Zhao, Hao | vasp; 5.4.1; 05Feb16 (build Jan 16 2022 12:47:26) complex | Single point | DFT | - | -594.70383920; eV | |||
 | 11-Jul-2024 | /HEA-QDs/Charge_density_distribution_(constant_charge) HEA-QDs_ | Zhao, Hao | vasp; 5.4.1; 05Feb16 (build Aug 31 2021 10:05:11) complex | Single point | DFT | - | -594.00225553; eV | |||
 | 11-Jul-2024 | /HEA-QDs/Charge_density_distribution_(constant_charge) Pt_sites | Zhao, Hao | vasp; 5.4.1; 05Feb16 (build Aug 31 2021 10:05:11) complex | Single point | DFT | - | -594.00226149; eV | |||
 | 11-Jul-2024 | /HEA-QDs/Charge_density_distribution_(constant_charge) Ru_sites | Zhao, Hao | vasp; 5.4.1; 05Feb16 (build Aug 31 2021 10:05:11) complex | Single point | DFT | - | -594.00226149; eV | |||
 | 11-Jul-2024 | /HEA-QDs/Density_of_States_before_and_after_proton_adsorption HEA-QDs | Zhao, Hao | vasp; 5.4.1; 05Feb16 (build Aug 31 2021 10:05:11) complex | Single point | DFT | - | -594.12977350; eV | |||
 | 11-Jul-2024 | /HEA-QDs/Density_of_States_before_and_after_proton_adsorption HEA-QDs-H | Zhao, Hao | vasp; 5.4.1; 05Feb16 (build Aug 31 2021 10:05:11) complex | Single point | DFT | - | -597.94744446; eV | |||
 | 11-Jul-2024 | /HEA-QDs/Differential_charge_distribution_(constant_potential)/CHGDIFF-allot-Ru-H-1_07e-0e -0_1_V_(vs_SHE) | Zhao, Hao | vasp; 5.4.1; 05Feb16 (build Jan 16 2022 12:47:26) complex | Single point | DFT | - | -594.70383920; eV | |||
 | 11-Jul-2024 | /HEA-QDs/Differential_charge_distribution_(constant_potential)/CHGDIFF-allot-Ru-H-1_07e-0e 0_V_(sv_SHE) | Zhao, Hao | vasp; 5.4.1; 05Feb16 (build Jan 16 2022 12:47:26) complex | Single point | DFT | - | -597.68866434; eV | |||
 | 11-Jul-2024 | /HEA-QDs/Differential_charge_distribution_(constant_potential)/CHGDIFF-HEA-QDs-Pt-H H | Zhao, Hao | vasp; 5.4.1; 05Feb16 (build Jan 16 2022 12:47:26) complex | Single point | DFT | - | -1.11553829; eV | |||
 | 11-Jul-2024 | /HEA-QDs/Differential_charge_distribution_(constant_potential)/CHGDIFF-HEA-QDs-Pt-H HEA-QDs | Zhao, Hao | vasp; 5.4.1; 05Feb16 (build Jan 16 2022 12:47:26) complex | Single point | DFT | - | -591.70869260; eV | |||
 | 11-Jul-2024 | /HEA-QDs/Differential_charge_distribution_(constant_potential)/CHGDIFF-HEA-QDs-Pt-H HEA-QDs-Pt-H | Zhao, Hao | vasp; 5.4.1; 05Feb16 (build Jan 16 2022 12:47:26) complex | Single point | DFT | - | -595.74941202; eV | |||
 | 11-Jul-2024 | /HEA-QDs/Differential_charge_distribution_(constant_potential)/CHGDIFF-HEA-QDs-Pt-H-0_731e-0e -0_1_V(vs_SHE) | Zhao, Hao | vasp; 5.4.1; 05Feb16 (build Jan 16 2022 12:47:26) complex | Single point | DFT | - | -595.74941202; eV |