Theoretical insights into the effective hydrogen evolution on CuP and its evident improvement by surface-doped Ni atoms

On the basis of the first-principles DFT computations, we have systematically investigated the structures and hydrogen evolution reaction (HER) catalytic activities for pristine and Ni-doped Cu 3 P systems. It was revealed that the (11&cmb.macr;0) surface could be the one with the most exposure...

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Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2018-04, Vol.2 (15), p.147-1417
Hauptverfasser:	Zhang, Zengsong, Yu, Guangtao, Li, Hui, Liu, Jingwei, Huang, Xuri, Chen, Wei
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