Uncovering the Surface and Phase Effect of Molybdenum Carbides on Hydrogen Evolution: A First-Principles Study
Uncovering the Surface and Phase Effect of Molybdenum Carbides on Hydrogen Evolution: A First-Principles Study
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揭示碳化钼对析氢的表面和相效应：第一性原理研究
DOI：
10.1021/acs.jpcc.9b04461
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发表时间：
2019
影响因子：
3.7
通讯作者：
Li Xi Bo
中科院分区：
文献类型：
--
作者：
Yu Guang Qang;Huang Bo Ying;Chen Xiaobo;Wang Da;Zheng Feipeng;Li Xi Bo
碳化钼具有储量大、稳定性好、成本低、结构多样等优点，有望取代铂用于电催化析氢反应（HER）以解决制氢问题。然而，不同表面的原子构型对HER的影响仍然缺乏理论上的见解。本文采用密度泛函理论，考虑水效应，系统地研究了7个相的29个表面的HER活性。给出了每个表面的交换电流。共有9个表面具有高交换电流（>0.1 mA/cm 2），尤其是TiP-MoC的羟基化（014）-C和（010）、β-Mo 2C的（110）和α-Mo 2C的（100）-C（分别为1.410、0.835、0.687和0.464 mA/cm 2）。结合各相表面的稳定性，也可以筛选出HER活性高的相。电子性质，包括电子转移到吸附氢和电子转移的吸附氢。
Molybdenum carbides show great potential to replace platinum for electrocatalytic hydrogen evolution reaction (HER) to resolve the problem of hydrogen production, due to their high reserves, stability, low cost, and structural diversity. However, the effect of atomic configurations of different surfaces on HER is still lacking theoretical insights. In this work, the HER activity on 29 surfaces of seven phases is systematically explored by density functional theory, taking into account water effect. The exchange current for each surface is also given. Totally, there are nine surfaces which own high exchange current (>0.1 mA/cm2), especially the hydroxylated (014)-C and (010) of TiP-MoC, (110) of β-Mo2C, and (100)-C of α-Mo2C (1.410, 0.835, 0.687, and 0.464 mA/cm2, respectively). Combining with the stabilities of the surfaces for each phase, the phases with high HER activity could be also screened out. The electronic properties, including electron transfer to adsorbed hydrogen and the shift of the electroni...