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Theoretical studies of non-noble metal single-atom catalyst Ni1/MoS2: Electronic structure and electrocatalytic CO2 reduction

非贵金属单原子催化剂Ni1/MoS2的电子结构及CO2还原电催化性能

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Abstract

Single-atom catalysts (SACs) have aroused significant interest in heterogeneous catalysis in recent years because of their high catalytic selectivity and tunable activity in various chemical reactions. Herein, non-noble metal SACs with 3d-series metal single atoms (M1) (M = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn) supported on MoS2 are computationally screened by using first-principles quantum-chemical theory. The Ni1/MoS2 catalyst is found to be the most stable among those 3d-series SACs due to the optimal binding energy. In order to provide a fundamental understanding of the intrinsic stability and bonding interaction between the metal single atoms and MoS2 support, the electronic structure, including the spin density populations, charge density difference (CDD), electron localization function (ELF), band structure, density of states (DOS), and crystal orbital Hamiltonian populations (COHP) are systematically examined. The solid-state quantum theory of atoms in molecules (QTAIM) is also applied to further characterize the Ni—S and Mo—S covalent and ionic bonding nature between the metal single atoms and support. It is found that in addition to Ni—S bonding, there exists significant Ni—Mo bonding that is critical for the electronic structure, stability, and catalytic properties of Ni1/MoS2 catalyst. As a typical application of this Ni1/MoS2 catalyst, the electrocatalytic mechanism and reaction pathway of CO2 reduction reaction (CO2RR) on Ni1/MoS2 catalyst have been investigated. The MoS2-supported Ni single atoms are found to exhibit high catalytic activity for CO2RR to methanol. The calculational results provide theoretical insights towards the design of highly efficient SACs on MoS2-based functional materials.

摘要

单原子催化剂(SACs)因其在化学反应中具有高选择性及催化活 性, 近年来在多相催化领域已引起广泛关注. 本文采用第一性原理理论 计算, 对MoS2负载的非贵金属SACs进行计算化学筛选, 考察了3d金属 单原子(M = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn)负载的SACs的稳定性. 我们发现, Ni1/MoS2催化剂具有最佳的结合能, 在此3d系列催化剂结构 中最稳定. 为分析SACs的稳定性与成键作用, 本文系统地研究了Ni1/MoS2的电子结构, 包括使用自旋密度、 电荷密度差分(CDD)、 电子局域化函数(ELF)、 能带结构、 态密度(DOS)以及局部晶体轨道哈密顿量(COHP). 此外, 还应用分子中原子的固态量子理论(QTAIM)进一步表征了Ni–S、 Ni–Mo及Mo–S键的共价性与离子性. 此外, 为研究Ni1/MoS2的电催化应用, 对CO2还原反应(CO2RR)制甲醇的反应机理与路径进行了分析. 计算表明, Ni1/MoS2对于CO2RR具有较高的催化活性. 本文为MoS2基功能材料高效SACs的设计提供了理论依据.

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Acknowledgements

I thank Assoc. Prof. Hai Xiao and Dr. Zhaoming Xia for their helpful discussion. This work was financially supported by the National Natural Science Foundation of China (92061109), the Natural Science Basic Research Program of Shaanxi (2021JCW-20 and S2020-JC-WT-0001), the Open Project Program of Fujian Key Laboratory of Functional Marine Sensing Materials (MJUKF-FMSM202002), and Guangdong Provincial Key Laboratory of Catalysis (2020B121201002). Computational resources are provided by Beijing Clouds Supercomputing Center.

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  1. School of Materials Science and Engineering, Shaanxi Laboratory of Catalysis, Shaanxi University of Technology, Hanzhong, 723001, China

    Qi Yu  (于琦)

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Qi Yu obtained her BSc (2008), MSc (2010) and PhD (2013) degrees from Jilin University, China. She is currently a professor at the Institute of Graphene at Shaanxi Key Laboratory of Catalysis, Shaanxi University of Technology. Her research interests include theoretical investigations on graphene materials and electrocatalysis with single-atom catalysts.

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Theoretical Studies of Non-Noble Metal Single Atom Catalyst Ni1/MoS2: Electronic Structure and Electrocatalytic CO2 Reduction

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Yu, Q. Theoretical studies of non-noble metal single-atom catalyst Ni1/MoS2: Electronic structure and electrocatalytic CO2 reduction. Sci. China Mater. 66, 1079–1088 (2023). https://doi.org/10.1007/s40843-022-2222-6

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