Chemical Pressure-Driven Enhancement of the Hydrogen Evolving Activity of NiP from Nonmetal Surface Doping Interpreted via Machine Learning.

The activity of NiP catalysts for the hydrogen evolution reaction (HER) is currently limited by strong H adsorption at the Ni-hollow site. We investigate the effect of surface nonmetal doping on the HER activity of the NiP termination of NiP(0001), which is stable at modest electrochemical condition...

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Publicado en:	Journal of the American Chemical Society Vol. 140; no. 13; pp. 4678 - 4684
Autores principales:	Wexler, Robert B., Martirez, John Mark P., Rappe, Andrew M.
Formato:	Artículo
Publicado:	American Chemical Society 4/4/2018
Materias:	Hydrogen evolution reactions Doping agents (Chemistry) Machine learning Density functional theory Chalcogens
Acceso en línea:	Ver este registro en EBSCOhost