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ACS Appl Mater Interfaces. 2018 Oct 31;10(43):36866-36872. doi: 10.1021/acsami.8b10394. Epub 2018 Oct 19.

Computation-Aided Design of Single-Atom Catalysts for One-Pot CO2 Capture, Activation, and Conversion.

Ling C1,2, Li Q1, Du A2, Wang J1,3.

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School of Physics , Southeast University , Nanjing 211189 , People's Republic of China.
School of Chemistry, Physics and Mechanical Engineering, Science and Engineering Faculty , Queensland University of Technology , Gardens Point Campus , Brisbane , Queensland 4001 , Australia.
Synergetic Innovation Center for Quantum Effects and Applications (SICQEA) , Hunan Normal University , Changsha 410081 , People's Republic of China.


Lowering the concentration of CO2 in atmosphere is a global concern but yet remains one of the most challenging processes in chemistry. Herein, we report a rational design of single-atom catalyst (SAC), namely, vanadium atom supported on newly synthesized β12 boron monolayer (V112-BM), for one-pot CO2 capture, activation, and efficient conversion into methanol. Our first-principles computations reveal that strong interaction ensures V112-BM can capture CO2 at ambient and elevated temperatures. Substantial charge transfer between V112-BM and CO2 triggers the activation of CO2 into anionic CO2-, which can be efficiently hydrogenated into CH3OH with an ultralow limiting potential of 0.54 V and a rather low rate-determining barrier of 1.04 eV. Moreover, the adsorption of H2O molecules can make the reaction intermediates closer to the hydrogen source by the steric hindrance, which plays a key role in lowering the reaction barrier. Our findings present the first SAC for one-pot CO2 capture, activation, and conversion, which may open a new avenue for recycling CO2.


CO2 capture and activation; CO2 reduction; boron monolayer; one-pot; single-atom catalyst


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