Difference between Metal-S and Metal-O Bond Orders: A Descriptor of Oxygen Evolution Activity for Isolated Metal Atom-Doped MoS2 Nanosheets
Difference between Metal-S and Metal-O Bond Orders: A Descriptor of Oxygen Evolution Activity for Isolated Metal Atom-Doped MoS2 Nanosheets
复制标题
金属-S 和金属-O 键序之间的差异：孤立金属原子掺杂 MoS2 纳米片的析氧活性描述符
DOI：
10.1016/j.isci.2019.10.001
复制
发表时间：
2019-10-25
期刊：
影响因子：
5.8
通讯作者：
Wang, Ge
中科院分区：
文献类型：
--
作者：
Hai, Guangtong;Gao, Hongyi;Wang, Ge
探索电催化析氧反应(OER)性能的预测参数对于许多能量转换过程中的材料开发具有重要意义。在这项工作中，我们使用高通量密度泛函理论(DFT)计算方法系统地研究了30种孤立的过渡金属原子掺杂超薄MoS_2纳米片(M-UMON)的OER性能。结果表明，OER活性可能是修饰过渡金属-硫(M-S)键级的函数，并且当M-S键级和相应的金属-氧(M-O)键级的差异被考虑时，可以发现很强的相关性，这意味着M-S和M-O键级的差异可以预测M-UMON体系的OER活性。这一成功的结果还表明，这种基于计算的描述符探索方法也将为发现高性能的OER催化剂提供一条新的有前途的途径。
Exploration of predictive descriptors for the performance of electrocatalytic oxygen evolution reaction (OER) is significant for material development in many energy conversion processes. In this work, we used high-throughput density functional theory (DFT) calculations to systematically investigate the OER performance of thirty kinds of isolated transition metal atoms-doped ultrathin MoS2 nanosheets (M-UMONs). The results showed that the OER activity could be a function of the decorated transition metal-sulfur (M-S) bond orders with a volcanic-shaped correlation, and a strong correlation could be found when the difference of the M-S bond orders and corresponding metal-oxygen (M-O) bond orders were taken into consideration, implying that the difference in M-S and M-O bond orders could be a predictive descriptor of OER activity for M-UMON system. This successful result also implies this calculation-based method for the exploring of descriptors would also provide a new promising avenue for the discovery of high-performance OER catalysts.