Monolayer group IVA monochalcogenides as potential and efficient catalysts for the oxygen reduction reaction from first-principles calculations
Monolayer group IVA monochalcogenides as potential and efficient catalysts for the oxygen reduction reaction from first-principles calculations
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根据第一性原理计算，单层 IVA 族单硫族化物作为氧还原反应的潜在且有效的催化剂
DOI：
10.1039/c6ta08321h
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发表时间：
2017-01
期刊：
影响因子：
--
通讯作者：
Youyong Li
中科院分区：
文献类型：
--
作者：
Yujin Ji;Mingye Yang;Huilong Dong;Youyong Li
基于非贵金属的氧还原反应（ORR）催化剂的探索对燃料电池的发展至关重要。在这项工作中，我们从理论上研究了二维（……此处原文不完整）的实际可行性和催化活性。
Exploration of oxygen reduction reaction (ORR) catalysts based on non-precious metals is of great importance to the development of fuel cells. In this work, we theoretically investigate the practical feasibility and catalytic activity of two-dimensional (2D) group IVA monochalcogenides MXs (M = Ge/Sn and X = S/Se) as potential and efficient ORR catalysts. Through first-principles calculations, it is found that these 2D MXs are semiconductors with high adsorption affinity and dissociation activity for oxygen molecules. Furthermore, the free energy diagrams along the four-electron pathway are simulated to elucidate the whole ORR mechanism catalyzed by the monolayer MXs (GeS, GeSe, and SnSe here), with all the energetically favorable intermediates being exothermic in free energy. In the acidic environment, the GeS monolayer exhibits the best performance due to its considerably low overpotential (0.52 V). While in the alkaline environment, there is no overpotential for the ORR catalyzed by the 2D MXs (GeS, GeSe, and SnSe). Our work provides a novel insight into the electrochemical applications of IVA monochalcogenides, which is expected to realize experimentally.
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影响因子：
3.1
作者：
Ma, Xing-Hua;Cho, Ki-Hyun;Sung, Yun-Mo
通讯作者：
Sung, Yun-Mo
影响因子：
8.6
作者：
Ziletti, A.;Carvalho, A.;Neto, A. H. Castro
通讯作者：
Neto, A. H. Castro
影响因子：
3.3
作者：
Norskov, JK;Rossmeisl, J;Jónsson, H
通讯作者：
Jónsson, H
影响因子：
64.8
作者：
Steele, BCH;Heinzel, A
通讯作者：
Heinzel, A
基于石墨烯的催化剂的电催化还原活性的起源：实现最佳性能的路线图。
影响因子：
15
作者：
Jiao, Yan;Zheng, Yao;Jaroniec, Mietek;Qiao, Shi Zhang
通讯作者：
Qiao, Shi Zhang