Work

Nature of the Active Sites for CO Reduction on Copper Nanoparticles; Suggestions for Optimizing Performance

Year: 2017

Type: article

Abstract: and CO to alcohol products. We report here multiscale simulations that simulate experimental synthesis conditions to predict the structure of a 10 nm Cu NP (158 555 atoms). To identify active sites, we first predict the CO binding at a large number of sites and select four exhibiting CO binding stronger than the (211) step surface. Then, we predict the formation energy of the *OCCOH intermediate as a descriptor for C-C coupling, identifying two active sites, both of which have an under-coordinated 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.

Source: Journal of the American Chemical Society

DOI: 10.1021/jacs.7b03300

Authors: Tao Cheng, Hai Xiao, William A. Goddard

Institutions: California Institute of Technology, Joint Center for Artificial Photosynthesis

Language: English

Topic: CO2 Reduction Techniques and Catalysts

Subfield: Renewable Energy, Sustainability and the Environment

Field: Energy

Domain: Physical Sciences

Open Access status: green

Funders: National Science Foundation, U.S. Department of Energy, California Institute of Technology, Office of Science

Awards: G1554045874, TAS::89 0321::TAS; NEW- JOINT CENTER FOR ARTIFICIAL PHOTOSYNTHESIS (JCAP), PI NATHAN LEWIS, XSEDE: eXtreme Science and Engineering Discovery Environment, TAS::89 0321::TAS; NEW- JOINT CENTER FOR ARTIFICIAL PHOTOSYNTHESIS (JCAP), PI NATHAN LEWIS