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Superior reactivity of heterogeneous single-cluster catalysts for semi-hydrogenation of acetylene

单团簇催化剂在乙炔半加氢反应中的优异反应性

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Abstract

Acetylene semi-hydrogenation is a vital process where the utilization of supported isolated Pd atoms as catalytic active sites is promising due to their unique reactivity and metal atom efficacy. In particular, doping Pd single atoms at different sites on metal-oxide surfaces provides an opportunity to regulate their local coordination environments and modulate their electronic and catalytic properties. In this study, we conduct extensive density functional theory calculations to investigate the influence of single Pd atom coordination environments and surface properties on the activity and selectivity of Pd1/TiO2 catalysts for acetylene semi-hydrogenation. Considering the activity and selectivity, a four-atom single-cluster catalyst (SCC) of Pd1Ti3/TiO2 with negatively charged Pdδ− sites is found to exhibit excellent catalytic performance. Moreover, both activity and selectivity are highly correlated with the surface properties, including the d-band center index and surface work function. Our work provides theoretical guidance for the future design of heterogeneous SCC on reducible oxide supports for similar reactions in heterogeneous catalysis.

摘要

载体上孤立的Pd原子作为乙炔半加氢反应的催化活性位点, 由于具有独特的反应性和高效的金属利用率而备受关注. 特别是在金属氧化物表面的不同位点掺杂Pd单原子, 可以通过调节其局部配位环境来调控其电子和催化性能. 本文采用密度泛函理论计算, 研究了TiO2负载Pd单原子的局域配位环境对Pd1/TiO2催化剂上乙炔半加氢反应的活性和选择性的影响. 综合考虑反应活性和选择性, 发现具有负电荷 Pdδ−位点的Pd1Ti3/TiO2四原子单团簇催化剂展现出优异的催化性能. 此外, 活性和选择性与表面性质如d-带中心指数和表面功函数等密切相关. 本文为未来设计可还原氧化物载体上的高效单团簇催化剂以用于类似的多相催化反应提供了理论参考.

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Acknowledgements

This work was supported by the Foundation of Key Laboratory of Low-Carbon Conversion Science & Engineering, Shanghai Advanced Research Institute, Chinese Academy of Sciences (KLLCCSE-201902, SARI, CAS), the National Natural Science Foundation of China (22033005, 22002004, 22273053 and 92261203), the National Key R&D Project (2022YFA1503900 and 2022YFA1503000), the NSFC Center for Single-Atom Catalysis, and the Natural Science Basic Research Program of Shaanxi (S2020-JC-WT-0001 and S2021JCW-20). Support of Guangdong Provincial Key Laboratory of Catalysis (2020B121201002) is also acknowledged. The calculations were performed by using supercomputers at Tsinghua National Laboratory for Information Science and Technology and by the Center for Computational Science and Engineering at SUSTech.

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Authors and Affiliations

  1. Institute of Advanced Battery Materials and Devices, Faculty of Materials and Manufacturing, Beijing University of Technology, Beijing, 100124, China

    Shu Zhao  (赵姝)

  2. Key Laboratory of Advanced Functional Materials, Ministry of Education, Beijing University of Technology, Beijing, 100124, China

    Shu Zhao  (赵姝)

  3. Department of Chemistry and Engineering Research Center of Advanced Rare-Earth Materials of Ministry of Education, Tsinghua University, Beijing, 100084, China

    Yan Tang  (汤妍) & Jun Li  (李隽)

  4. Shaanxi Key Laboratory of Catalysis, School of Chemical & Environment Sciences, Shaanxi University of Technology, Hanzhong, 723000, China

    Xiaohu Yu  (于小虎)

  5. Department of Chemistry, Southern University of Science and Technology, Shenzhen, 518055, China

    Jun Li  (李隽)

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  1. Shu Zhao  (赵姝)
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  2. Yan Tang  (汤妍)
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Contributions

Author contributions Li J supervised the project. Zhao S conceived the original concept, designed the experiments, and wrote the manuscript. Tang Y provided helpful discussion during the revision process. Yu X and Li J revised the manuscript, and all authors contributed to the general discussion.

Corresponding authors

Correspondence to Xiaohu Yu  (于小虎) or Jun Li  (李隽).

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Conflict of interest The authors declare that they have no conflict of interest.

Additional information

Shu Zhao received her BSc degree (applied chemistry, in 2009) at Inner Mongolia University and PhD degree (physical chemistry, in 2015) at Chinese Academy of Sciences. In 2015, she began to work at Tsinghua University with professor Jun Li as a post-doctoral fellow. Two years later, she joined the faculty at Beijing University of Technology as a lecturer. Her main research interest is computational investigation and design of advanced materials for energy storage and conversion.

Yan Tang received her BSc degree from the School of Chemistry and Molecular Engineering, East China University of Science and Technology (ECUST) in 2014 and her PhD degree from Tsinghua University in 2019. Her PhD research focuses on the theoretical investigations on single atom catalysts (SACs).

Xiaohu Yu received his PhD degree from the Institute of Coal Chemistry, Chinese Academy of Sciences in 2013. He did postdoctoral research at Moscow Institute of Physics and Technology from 2013 to 2015. He worked as a visiting scholar in Prof. Jun Li’s group at Tsinghua University from 2019 to 2020. He is now a full professor at Shaanxi University of Technology. His research interests focus on theoretical inorganic chemistry and computational catalysis science.

Jun Li received his PhD degree from Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences in 1992. He did postdoctoral research at the University of Siegen and The Ohio State University from 1994 to 1997. He worked as a research scientist at The Ohio State University as well as Senior Research Scientist and Chief Scientist at the Pacific Northwest National Laboratory from 1997 to 2009. He is now a ChangJiang Chair Professor at Tsinghua University. His research involves quantum theoretical chemistry, heavy-element chemistry, and computational catalysis science.

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Zhao, S., Tang, Y., Yu, X. et al. Superior reactivity of heterogeneous single-cluster catalysts for semi-hydrogenation of acetylene. Sci. China Mater. 66, 3912–3921 (2023). https://doi.org/10.1007/s40843-023-2558-7

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