Department of Chemistry and Materials Science, Aalto University, P.O. Box 16100, FI-00076 Aalto, Finland.
Phys Chem Chem Phys. 2018 Dec 19;21(1):184-191. doi: 10.1039/c8cp06143b.
In this study, we looked at the hydrogen evolution reaction on Mg-, Mo-, Fe-, Co-, V-, and Cu-doped Ni3P2 and Ni3P2 + P terminated Ni2P surfaces. The DFT calculated hydrogen adsorption free energy was employed as a predictor of the materials' catalytic HER activity. Our results indicate that doping can substantially improve the catalytic activity of the Ni3P2 terminated surface. In contrast, the Ni3P2 + P terminated one seems to be catalytically active irrespective of the type of doping, including in the absence of doping. Based on our doping energy and adsorption free energy calculations, the most promising dopants are iron and cobalt, whereas copper is less likely to function well as a doping element.
在这项研究中，我们研究了 Mg、Mo、Fe、Co、V 和 Cu 掺杂 Ni3P2 以及 Ni3P2 + P 终止的 Ni2P 表面上的析氢反应。DFT 计算的氢吸附自由能被用作材料催化 HER 活性的预测指标。我们的结果表明，掺杂可以显著提高 Ni3P2 终止表面的催化活性。相比之下，无论掺杂类型如何，包括不掺杂时，Ni3P2 + P 终止的表面似乎都具有催化活性。基于我们的掺杂能和吸附自由能计算，最有前途的掺杂剂是铁和钴，而铜作为掺杂元素的效果可能不太好。
