Recent progress in theoretical and computational investigations of structural stability and activity of single-atom electrocatalysts
Recent progress in theoretical and computational investigations of structural stability and activity of single-atom electrocatalysts
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单原子电催化剂结构稳定性和活性的理论和计算研究最新进展
DOI：
10.1016/j.pnsc.2019.04.004
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发表时间：
2019
期刊：
影响因子：
--
通讯作者：
Zhang Wenqing
中科院分区：
文献类型：
--
作者：
Wang Youwei;Song Erhong;Qiu Wujie;Zhao Xiaolin;Zhou Yao;Liu Jianjun;Zhang Wenqing
本文综述了单原子催化剂结构稳定性和催化活性的研究进展。电子结构分析可以揭示原子物理化学性质和局部配位结构对结合强度的影响机制。费米能级附近的自由电子对束缚强度起着重要的作用，而单个原子与邻近支撑原子之间的电负性差异又会进一步影响束缚强度。该研究有助于理解设计稳定和活性催化剂的潜在机制，并进一步深入了解单原子催化剂研究领域的潜在途径。
This review has been made an attempt to seek some observed descriptors to comprehensively optimize structural stability and catalytic activity of single-atom catalysts. Electronic structure analysis can reveal the underlying mechanisms of atomic phy-chemical properties and local coordination structures on binding strength. The free electrons around Fermi level play an important role to determine the binding strength, which can be further influenced by electronegativity difference between single atom and nearby support atoms. This investigation can contribute to understanding the underlying mechanisms for the design of stable and active catalysts, and further provide a deep insight to the potential pathways in the research field of single-atom catalysts.