Imaging Catalytic Activation of CO2 on Cu2O (110): A First-Principles Study

Li, Liang; Zhang, Rui; Vinson, John; Shirley, Eric L.; Greeley, Jeffrey P.; Guest, Jeffrey R.; Chan, Maria K. Y.

doi:10.1021/acs.chemmater.7b04803

Title: Imaging Catalytic Activation of CO₂ on Cu₂O (110): A First-Principles Study

Journal Article · 05 March 2018 · Chemistry of Materials

DOI: https://doi.org/10.1021/acs.chemmater.7b04803 · OSTI ID:1434330

^[1]; Zhang, Rui ^[1];

^[2]; Shirley, Eric L. ^[2];

^[3];

^[1];

^[1]

Argonne National Lab. (ANL), Argonne, IL (United States)
National Inst. of Standards and Technology (NIST), Gaithersburg, MD (United States)
Purdue Univ., West Lafayette, IN (United States)

Balancing global energy needs against increasing greenhouse gas emissions requires new methods for efficient CO₂ reduction. While photoreduction of CO₂ is a viable approach for fuel generation, the rational design of photocatalysts hinges on precise characterization of the surface catalytic reactions. Cu₂O is a promising next-generation photocatalyst, but the atomic-scale description of the interaction between CO₂ and the Cu₂O surface is largely unknown, and detailed experimental measurements are lacking. In this study, density-functional-theory (DFT) calculations have been performed to identify the Cu₂O (110) surface stoichiometry that favors CO₂ reduction. To facilitate interpretation of scanning tunneling microscopy (STM) and X-ray absorption near-edge structures (XANES) measurements, which are useful for characterizing catalytic reactions, we present simulations based on DFT-derived surface morphologies with various adsorbate types. STM and XANES simulations were performed using the Tersoff Hamann approximation and Bethe-Salpeter equation (BSE) approach, respectively. The results provide guidance for observation of CO₂ reduction reaction on, and rational surface engineering of, Cu₂O (110). In conclusion, they also demonstrate the effectiveness of computational image and spectroscopy modeling as a predictive tool for surface catalysis characterization.

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Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 1434330

Journal Information:: Chemistry of Materials, Vol. 30, Issue 6; ISSN 0897-4756

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 54 works

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