分会

第二十一分会：二氧化碳资源化利用

摘要

ABSTRACT: Methanol has been wildly used in organic synthesis and fuel fields. The capture and selective reduction of CO2 to methanol can not only decrease CO2 concentrations but also produce methanol as a value-added chemical and fuel. Herein, CO2 selective reduction to methanol via hydrosilylation was reported to be accelerated by a porphyrinic metal-organic framework (Ir-PCN-222). Catalytic results showed that Ir-PCN-222 was efficient for CO2 reduction. The turn over number and frequency were up to 1875 and 157 h-1, respectively, under atomospheric CO2 pressure. The catalytic reactions could be also accom-plished under a low CO2 concentration (15% CO2 and 85% N2) with larger than 99% conversion and 99% selectivity. The reac-tion mechanism was studied by density functional theory calculations and molecular dynamic simulations, revealing that the concentration balance between CO2 and hydrosilanes around the catalytically active iridium porphyrin units in the confined catalytic spaces of Ir-PCN-222 played an important role on the product selectivity.

关键词

CO2 reduction;CO2 hydrosilylation;metal-organic framework;heterogeneous catalysis;reaction mechanism

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