Partanen Lauri, Alberti Simon, Laasonen Kari
Department of Chemistry and Materials Science, Aalto University, P.O. Box 16100, FI-00076 Aalto, Finland.
Phys Chem Chem Phys. 2021 May 19;23(19):11538-11547. doi: 10.1039/d1cp00684c.
In this study, we looked at the hydrogen evolution reaction on the doubly doped Ni3P2 terminated Ni2P surface. Two Ni atoms in the first three layers of the Ni2P surface model were exchanged with two transition metal atoms. We limited our investigation to combinations of Al, Co, and Fe based on their individual effectiveness as Ni2P dopants in our previous computational studies. The DFT calculated hydrogen adsorption free energy was employed as a predictor of the materials' catalytic HER activity. Our results indicate that the combination of Co and Fe dopants most improves the catalytic activity of the surface through the creation of multiple novel and active catalytic sites.
在本研究中，我们研究了双掺杂Ni3P2终止的Ni2P表面上的析氢反应。Ni2P表面模型前三层中的两个Ni原子被两个过渡金属原子取代。基于它们在我们之前的计算研究中作为Ni2P掺杂剂的各自有效性，我们将研究限制在Al、Co和Fe的组合上。采用密度泛函理论（DFT）计算的氢吸附自由能作为材料催化析氢反应（HER）活性的预测指标。我们的结果表明，Co和Fe掺杂剂的组合通过产生多个新的活性催化位点，最能提高表面的催化活性。
