过渡金属掺杂铈中晶格氧的活化

引用本文: Ya-Qiong Su, Long Zhang, Valery Muravev, Emiel J. M. Hensen. 过渡金属掺杂铈中晶格氧的活化[J]. 催化学报, 2020, 41(6): 977-984. doi: S1872-2067(19)63468-6 shu

Citation: Ya-Qiong Su, Long Zhang, Valery Muravev, Emiel J. M. Hensen. Lattice oxygen activation in transition metal doped ceria[J]. Chinese Journal of Catalysis, 2020, 41(6): 977-984. doi: S1872-2067(19)63468-6 shu

过渡金属掺杂铈中晶格氧的活化

埃因霍温理工大学, 舒伊特催化研究所, 无机材料与催化实验室, P. O. Box 513, 5600 MB埃因霍温, 荷兰
基金项目:
This work was supported by The Netherlands Organization for Scientific Research (NWO) through a Vici grant and Nuffic funding. Access to supercomputing facilities was made possible by NWO. This work has also received funding from the European Union's Horizon 2020 research and innovation programme under grant No. 686086 (Partial-PGMs).

摘要: 采用密度泛函理论计算研究了在铈表面掺杂的过渡金属（TM）离子对表面晶格氧原子活化的影响.为此，测定了经TM离子修饰的CeO₂最稳定（111）表面终端的结构和稳定性.除了保持八面体氧配位的锆和铂掺杂剂外，TM掺杂剂在取代表面Ce离子时更倾向于正方形平面配位.除了Pt（1.14eV）和Zr（正方形平面配位不稳定）外，所有TM掺杂剂的表面结构从八面体到正方形平面都很容易.通常，四价TM阳离子的离子半径比Ce⁴⁺的小得多，从而导致了显著的拉伸应变晶格，并解释了氧空位形成能量的降低.除Zr外，当产生一个氧空位时，优先形成正方形平面结构.热力学分析表明，TM掺杂CeO₂表面在典型环境催化条件下存在氧缺陷.一个具有实际意义的例子是锆掺杂CeO₂（111）中的晶格氧容易活化，从而有利于CO氧化.研究结果强调了晶格氧活化的本质和TM掺杂剂在TM-铈固溶催化剂中的优选位置.

关键词:

English

Lattice oxygen activation in transition metal doped ceria

Laboratory of Inorganic Materials & Catalysis, Schuit Institute of Catalysis, Eindhoven University of Technology, P. O. Box 513, 5600 MB Eindhoven, The Netherlands
Received Date: 28 June 2019
Revised Date: 22 July 2019
Fund Project:
This work was supported by The Netherlands Organization for Scientific Research (NWO) through a Vici grant and Nuffic funding. Access to supercomputing facilities was made possible by NWO. This work has also received funding from the European Union's Horizon 2020 research and innovation programme under grant No. 686086 (Partial-PGMs).

Abstract: Density functional theory calculations were carried out to investigate the influence of doping transition metal (TM) ions into the ceria surface on the activation of surface lattice oxygen atoms. For this purpose, the structure and stability of the most stable (111) surface termination of CeO₂ modified by TM ions was determined. Except for Zr and Pt dopants that preserve octahedral oxygen coordination, the TM dopants prefer a square-planar coordination when substituting the surface Ce ions. The surface construction from octahedral to square-planar is facile for all TM dopants, except for Pt (1.14 eV) and Zr (square-planar coordination unstable). Typically, the ionic radius of tetravalent TM cations is much smaller than that of Ce⁴⁺, resulting a significant tensile-strained lattice and explaining the lowered oxygen vacancy formation energy. Except for Zr, the square-planar structure is the preferred one when one oxygen vacancy is created. Thermodynamic analysis shows that TM-doped CeO₂ surfaces contain oxygen defects under typical conditions of environmental catalysis. A case of practical importance is the facile lattice oxygen activation in Zr-doped CeO₂(111), which benefits CO oxidation. The findings emphasize the origin of lattice oxygen activation and the preferred location of TM dopants in TM-ceria solid solution catalysts.

Key words:

Lattice oxygen activation
/ TM-doped CeO₂(111)
/ Density functional theory calculations
/ Oxygen vacancy
/ Square-planar coordination
/ Coordination transformation
/ CO oxidation

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过渡金属掺杂铈中晶格氧的活化

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Lattice oxygen activation in transition metal doped ceria

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