Elucidating the Mechanism of Simultaneous Activation of CH4 and CO2 Mediated by Single Group 10 Metal Anions in Gas Phase
Fei Ying
Key Laboratory of Cluster Science of Ministry of Education, School of Chemistry and Chemical Engineering, Beijing Institute of Technology, Beijing, 100081 China
Search for more papers by this authorLinhao Wang
Key Laboratory of Cluster Science of Ministry of Education, School of Chemistry and Chemical Engineering, Beijing Institute of Technology, Beijing, 100081 China
Search for more papers by this authorDr. Chongyang Zhao
Key Laboratory of Cluster Science of Ministry of Education, School of Chemistry and Chemical Engineering, Beijing Institute of Technology, Beijing, 100081 China
Search for more papers by this authorCorresponding Author
Prof. Dr. Jing Xie
Key Laboratory of Cluster Science of Ministry of Education, School of Chemistry and Chemical Engineering, Beijing Institute of Technology, Beijing, 100081 China
Search for more papers by this authorFei Ying
Key Laboratory of Cluster Science of Ministry of Education, School of Chemistry and Chemical Engineering, Beijing Institute of Technology, Beijing, 100081 China
Search for more papers by this authorLinhao Wang
Key Laboratory of Cluster Science of Ministry of Education, School of Chemistry and Chemical Engineering, Beijing Institute of Technology, Beijing, 100081 China
Search for more papers by this authorDr. Chongyang Zhao
Key Laboratory of Cluster Science of Ministry of Education, School of Chemistry and Chemical Engineering, Beijing Institute of Technology, Beijing, 100081 China
Search for more papers by this authorCorresponding Author
Prof. Dr. Jing Xie
Key Laboratory of Cluster Science of Ministry of Education, School of Chemistry and Chemical Engineering, Beijing Institute of Technology, Beijing, 100081 China
Search for more papers by this authorGraphical Abstract
Abstract
Quantum chemistry calculations predict that besides the reported single metal anion Pt−, Ni− can also mediate the co-conversion of CO2 and CH4 to form [CH3−M(CO2)−H]– complex, followed by transformation to C−C coupling product [H3CCOO−M−H]− (A), hydrogenation products [H3C−M−OCOH]− (B) and [H3C−M−COOH]−. For Pd−, a fourth product channel leading to PdCO2−…CH4 becomes more competitive. For Ni−, the feed order must be CO2 first, as the weaker donor-acceptor interaction between Ni− and CH4 increases the C−H activation barrier, which is reduced by [Ni−CO2]−. For Ni−/Pt−, the highly exothermic products A and B are similarly stable with submerged barrier that favors B. The smaller barrier difference between A and B for Ni− suggests the C−C coupling product is more competitive in the presence of Ni− than Pt−. The charge redistribution from M− is the driving force for product B channel. This study adds our understanding of single atomic anions to activate CH4 and CO2 simultaneously.
Conflict of interest
The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.
Open Research
Data Availability Statement
The data that support the findings of this study are available from the corresponding author upon reasonable request.
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