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Nature of the active sites for CO reduction on copper nanoparticles; suggestions for optimizing performance

Cheng, Tao and Xiao, Hai and Goddard, William A., III (2017) Nature of the active sites for CO reduction on copper nanoparticles; suggestions for optimizing performance. Journal of the American Chemical Society, 139 (34). pp. 11642-11645. ISSN 0002-7863. doi:10.1021/jacs.7b03300.

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Recent experiments show that the grain boundaries (GBs) of copper nanoparticles (NP) lead to outstanding performance in reducing CO_2 and CO to alcohol products. We report here multiscale simulations that mimic experimental synthesis conditions to predict the structure of a 10nm Cu NP (158,555 atoms). To identify active sites, we first predict the CO binding at a large number of sites and select 4 exhibiting CO binding stronger than the (211) step surface. Then, we predict the formation energy of *OCCOH intermediate as a descriptor for C-C coupling, identifying two active sites, both of which have an undercoordinated surface square site adjacent to a subsurface stacking fault. We then propose a periodic Cu surface (4 by 4 supercell) with a similar site that substantially decreases the formation energy of *OCCOH, by 0.14 eV.

Item Type:Article
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URLURL TypeDescription Information
Cheng, Tao0000-0003-4830-177X
Xiao, Hai0000-0001-9399-1584
Goddard, William A., III0000-0003-0097-5716
Additional Information:© 2017 American Chemical Society. Received: April 2, 2017; Published: August 16, 2017. This work was supported by the Joint Center for Artificial Photosynthesis, a DOE Energy Innovation Hub, supported through the Office of Science of the U.S. Department of Energy under Award No. DE-SC0004993. This computational work used the Extreme Science and Engineering Discovery Environment (XSEDE), which is supported by National Science Foundation grant number ACI-1053575, and the Zwicky Astrophysics Supercomputer at Caltech. The authors declare no competing financial interest.
Funding AgencyGrant Number
Department of Energy (DOE)DE-SC0004993
Issue or Number:34
Record Number:CaltechAUTHORS:20170816-091808789
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Official Citation:Nature of the Active Sites for CO Reduction on Copper Nanoparticles; Suggestions for Optimizing Performance Tao Cheng, Hai Xiao, and William A. Goddard Journal of the American Chemical Society 2017 139 (34), 11642-11645 DOI: 10.1021/jacs.7b03300
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:80471
Deposited By: Tony Diaz
Deposited On:16 Aug 2017 16:29
Last Modified:15 Nov 2021 19:36

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