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Title: Frustrated Lewis pairs photocatalyst for visible light-driven reduction of CO to multi-carbon chemicals
Photocatalytic reduction of carbon monoxide (CO), an increasingly available and low-cost feedstock that could benefit from CO 2 reduction, to high value-added multi-carbon chemicals, is significant for desirable carbon cycling, as well as high efficiency conversion and high density storage of solar energy. However, developing low cost but highly active photocatalysts with long-term stability for CO coupling and reduction remains a great challenge. Herein, by density functional theory (DFT) computations and taking advantage of the frustrated Lewis pairs (FLPs) concept, we identified a complex consisting of single boron (B) atom decorated on the optically active C 2 N monolayer ( i.e. , B/C 2 N) as an efficient and stable photocatalyst for CO reduction. On the designed B/C 2 N catalyst, CO can be efficiently reduced to ethylene (C 2 H 4 ) and propylene (C 3 H 6 ) both with a free energy increase of 0.22 eV for the potential-determining step, which greatly benefits from the pull–push function of the B–N FLPs composed of the decorating B atom and host N atoms. Moreover, the newly designed B/C 2 N catalyst shows significant visible light absorption with a suitable band position for CO reduction to C 2 H 4 and C 3 H 6 . All these unique features make the B/C 2 N photocatalyst an ideal candidate for visible light driven CO reduction to high value-added multi-carbon fuels and chemicals.  more » « less
Award ID(s):
1736093
PAR ID:
10134963
Author(s) / Creator(s):
; ; ; ;
Date Published:
Journal Name:
Nanoscale
Volume:
11
Issue:
43
ISSN:
2040-3364
Page Range / eLocation ID:
20777 to 20784
Format(s):
Medium: X
Sponsoring Org:
National Science Foundation
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