Citation: Jumei Zhang, Ya Li, Yan Bai, Gang Li, Dong Yang, Huijun Zheng, Jinghan Zou, Xiangtao Kong, Hongjun Fan, Zhiling Liu, Ling Jiang, Hua Xie. CO oxidation on the heterodinuclear tantalum–nickel monoxide carbonyl complex anions[J]. Chinese Chemical Letters, ;2021, 32(2): 854-860. doi: 10.1016/j.cclet.2020.05.029 shu

CO oxidation on the heterodinuclear tantalum–nickel monoxide carbonyl complex anions

Jumei Zhang ^{a, c, 1} ,
Ya Li ^{b, 1} ,
Yan Bai ^b ,
Gang Li ^a ,
Dong Yang ^a ,
Huijun Zheng ^a ,
Jinghan Zou ^a ,
Xiangtao Kong ^a ,
Hongjun Fan ^a ,
Zhiling Liu ^{b, *,} ,
Ling Jiang ^{a, *,} ,
Hua Xie ^{a, *,}

a.
State Key Laboratory of Molecular Reaction Dynamics, Collaborative Innovation Center of Chemistry for Energy and Materials (iChEM), Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China
b.
School of Chemical and Material Science, Key Laboratory of Magnetic Molecules & Magnetic Information Materials, Ministry of Education, Shanxi Normal University, Linfen 041004, China
c.
University of Chinese Academy of Sciences, Beijing 100049, China

lzling@sxnu.edu.cn

ljiang@dicp.ac.cn

xiehua@dicp.ac.cn

Received Date: 30 April 2020
Revised Date: 19 May 2020
Accepted Date: 21 May 2020
Available Online: 24 May 2020

Figures(4)

The series of heterodinuclear metal oxide carbonyls in the form of TaNiO(CO) _n^- (n = 5–8) are generated in the pulsed-laser vaporization source and characterized by mass-selected photoelectron velocity-map spectroscopy. During the consecutive CO adsorption, the μ²-O-bent structure initially is the most favorable for TaNiO(CO)₅^-, and subsequently both μ²-O-bent and μ²-O-linear structures are degenerate for TaNiO(CO)₆^-, then the μ²-O-linear structure is most preferential for TaNiO(CO)₇^-, and finally the η²-CO₂-tagged structure is the most energetically competitive one for TaNiO(CO)₈^-, i.e., the CO oxidation occurs at n = 8. In contrast to the literature reported CO oxidation on heteronuclear metal oxide complexes generally proceeding via Langmuir–Hinshelwood-like mechanism, complementary theoretical calculations suggest that both Langmuir–Hinshelwood-like and Eley–Rideal-like mechanisms prevail for the CO oxidation reaction on TaNiO(CO)₈^- complex. Our findings provide new insight into the composition-selective mechanism of CO oxidation on heteronuclear metal complexes, of which the composition be tailored to fulfill the desired chemical behaviors.
- CO oxidation,
- Photoelectron imaging,
- Heteronuclear oxide,
- Density functional theory,
- Transition metal carbonyl
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