The strain and transition metal doping effects on monolayer Cr2O3 for hydrogen evolution reaction: The first principle calculations |
| |
| Affiliation: | 1. School of Materials Science and Engineering, Harbin Institute of Technology, 150001, Harbin, China;2. Laboratory for Space Environment and Physical Sciences, Harbin Institute of Technology, 150001, Harbin, China;3. School of Physics, Harbin Institute of Technology, 150001, Harbin, China |
| |
| Abstract: | Chromic oxide (Cr2O3) monolayer is a promising alternative hydrogen evolution reaction (HER) catalyst compared with expensive platinum (Pt) due to its advantages such as low cost, large specific surface area, high reserves, and designability. In this study, the two practical strategies, strain engineering and transition metal (TM) doping (Mn, Fe, Zn, etc.), are proposed to activate the catalytic sites of Cr2O3 monolayer for the HER. The density functional theory (DFT) calculations demonstrate that the strained Cr2O3 monolayer can stimulate the HER activity with the Gibbs free energy of hydrogen adsorption (ΔGH1) close to 0.09eV, which can be considered as a performable strategy to tune the HER catalytic behavior of Cr2O3 monolayer. For the TM doping, it also plays a role in the performance adjustment. These results provide a guideline to optimize the HER performance of Cr2O3 monolayer. |
| |
| Keywords: | Strain engineering Transition metal doping Hydrogen evolution reaction DFT calculations |
| 本文献已被 ScienceDirect 等数据库收录！ |
|
