New Insight on Hydrogen Evolution Reaction Activity of MoP2 from Theoretical Perspective
Abstract
:1. Introduction
2. Computational Methods
3. Results and Discussion
3.1. Electronic Structures of Bulk
3.2. Hydrogen Adsorption
3.3. Doping on the (111) Surface
4. Conclusions
Supplementary Materials
Author Contributions
Funding
Acknowledgments
Conflicts of Interest
References
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a (Å) | b (Å) | c (Å) | |
---|---|---|---|
Present | 3.147 | 11.242 | 5.009 |
Calculation a | 3.142 | 11.132 | 4.949 |
Experiment b | 3.145 a | 11.184 | 4.984 |
(111) | (110) | (101) | (011) | (100) | (001) | |
---|---|---|---|---|---|---|
Surface energy(meVÅ−2) | 104.78 | 134.34 | 134.85 | 146.73 | 147.35 | 173.52 |
SPD (atom nm−2) | 18 | 17 | 15 | 13 | 11 | 11 |
Clean facet | 1/16 H atom | 2/16 H atoms | 3/16 H atoms | |
---|---|---|---|---|
(Å) | 2.313 | 2.330 | 2.380 | 2.394 |
(Å) | 2.382 | 2.366 | 2.435 | 2.411 |
(e) | −0.360 | −0.354 | 0.146 | 0.200 |
(e) | 0.659 | 0.707 | 0.722 | 0.736 |
(e) | 0.696 | 0.670 | 0.681 | 0.698 |
Adsorption Energy | Mo1 site | P1 site | Mo2 site |
---|---|---|---|
−0.106 | 0 | 0 | |
0 | −0.038 | 0 | |
0 | 0 | 0.083 | |
1 | −0.194 | 0 | |
1 | 1 | −0.286 |
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Gao, Y.; Li, H.; Wang, J.; Ma, J.; Ren, H. New Insight on Hydrogen Evolution Reaction Activity of MoP2 from Theoretical Perspective. Nanomaterials 2019, 9, 1270. https://doi.org/10.3390/nano9091270
Gao Y, Li H, Wang J, Ma J, Ren H. New Insight on Hydrogen Evolution Reaction Activity of MoP2 from Theoretical Perspective. Nanomaterials. 2019; 9(9):1270. https://doi.org/10.3390/nano9091270
Chicago/Turabian StyleGao, Yuyue, Hongyan Li, Jingyu Wang, Jianyi Ma, and Haisheng Ren. 2019. "New Insight on Hydrogen Evolution Reaction Activity of MoP2 from Theoretical Perspective" Nanomaterials 9, no. 9: 1270. https://doi.org/10.3390/nano9091270