| Autor: |
Yuyue Gao, Hongyan Li, Jingyu Wang, Jianyi Ma, Haisheng Ren |
| Jazyk: |
angličtina |
| Rok vydání: |
2019 |
| Předmět: |
|
| Zdroj: |
Nanomaterials, Vol 9, Iss 9, p 1270 (2019) |
| Druh dokumentu: |
article |
| ISSN: |
2079-4991 |
| DOI: |
10.3390/nano9091270 |
| Popis: |
We systematically investigated the hydrogen evolution reaction (HER) of six facets of MoP 2 based on the periodic density functional theory (DFT). The calculated values of Gibbs free energy of hydrogen adsorption ( Δ G H ) indicated that the (111) facet has a good HER activity for a large range of hydrogen coverages. The zigzagged patterns before 75% hydrogen coverage suggest a facilitation among Mo1, P1 and Mo2 sites, which are attributed to repeat occupancy sites of H atoms. From ab initial atomistic thermodynamics analysis of hydrogen coverage, we gained that the most stable coverage of hydrogen is 18.75% at 1 atm H 2 and 298 K. Finally, the doping effects on HER activity were investigated and found that catalytic performance can be improved by substituting P with an S or N atom, as well as substituting the Mo atom with an Fe atom, respectively. We hope this work can provide new insights on further understanding of HER for MoP 2 and give instructions for the experimental design and synthesis of transition metal phosphides (TMPs)-based high-performance catalysts. |
| Databáze: |
Directory of Open Access Journals |
| Externí odkaz: |
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