Journal
SCIENCE CHINA-MATERIALS
Volume 63, Issue 6, Pages 972-981Publisher
SCIENCE PRESS
DOI: 10.1007/s40843-020-1334-6
Keywords
single-atomic Pt catalyst; coordination structure; anti-Markovnikov hydroboration of alkenes; DFT calculations
Categories
Funding
- National Key RAMP
- D Program of China [2018YFA0702003]
- National Natural Science Foundation of China [21890383, 21671117, 21871159, 21901135]
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The rational design of efficient single-atomic (SA) catalysts is essential and highly desirable but impeded by the lack of sufficient acknowledge between structure and property. To this end, it is critical to clarify the effect of the coordination structure of active metal centers on the catalytic activities for the design of such catalysts. Here, we report that different coordination structures of SA Pt catalysts can dramatically influence their activities for anti-Markovnikov hydroboration of alkenes. Compared with the other two coordination structures (Pt-N-4 and Pt-O-2), the SA Pt species coordinated with three O atoms (Pt-O-3) display the highest turnover number value of 3288 for the hydroboration reaction to access the important alkylboronic esters. Density functional theory calculations reveal that a superior catalytic activity can be expected for alkene hydroboration over the three O co-ordinated Pt species due to the lowest reaction energy (Delta G) limiting step from the reaction phase diagram.
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