Stability and Effects of Subsurface Oxygen in Oxide-Derived Cu Catalyst for CO 2 Reduction

Liu, Chang; Lourenço, Maicon P.; Hedström, Svante; Cavalca, Filippo; Diaz-Morales, Oscar; Duarte, Hélio A.; Nilsson, Anders; Pettersson, Lars G. M.

doi:10.1021/acs.jpcc.7b08269

Cited by 112CO2 Reduction Techniques and CatalystsCatalysts for Methane ReformingElectrocatalysts for Energy Conversion

Stability and Effects of Subsurface Oxygen in Oxide-Derived Cu Catalyst for CO 2 Reduction

Liu, Chang, Lourenço, Maicon P., Hedström, Svante, Cavalca, Filippo, Diaz-Morales, Oscar, Duarte, Hélio A., Nilsson, Anders, Pettersson, Lars G. M.·2017·The Journal of Physical Chemistry C

DOI 10.1021/acs.jpcc.7b08269

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Abstract

Oxide-derived copper (OD-Cu) catalysts are promising candidates for the electrochemical CO 2 reduction reaction (CO 2 RR) due to the enhanced selectivity toward ethylene over methane evolution, which has been linked to the presence of subsurface oxygen (O sb ). In this work, O sb is investigated with theoretical methods. Although O sb is unstable in slab models, it becomes stabilized within a “manually” reduced OD-Cu nanocube model which was calculated by self-consistent charge density functional tight binding (SCC-DFTB). The results obtained with SCC-DFTB for the full nanocube were confirmed with subcluster models extracted from the nanocube, calculated with both density functional theory (DFT) and SCC-DFTB. The higher stability of O sb in the nanocube is attributed to the disordered structure and greater flexibility. The adsorption strength of CO on Cu(100) is enhanced by O sb withdrawing electron density from the Cu atom, resulting in reduction of the σ-repulsion. Hence, the coverage of CO may be increased, facilitating its dimerization.

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For ionic CO2RR products, using the opposite type of ion exchange membrane (e.g., a CEM for an anionic species like formate) can prevent product crossover and loss.
“For ionic CO2RR products, using the opposite type of ion exchange membrane (i.e., a CEM for an anionic species, like formate) can prevent product crossover and loss.[122]”
From Electrochemical CO 2 Reduction into Chemical Feedstocks: From Mechanistic Electrocatalysis Models to System Design (2019) · cites this paper as [122]

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Authors: Liu, C., Lourenço, M. P., Hedström, S., Cavalca, F., Diaz-Morales, O., Duarte, H. A., Nilsson, A., & Pettersson, L. G. M.
Affiliations: Stockholm University (SE)
Universidade Federal de Minas Gerais (BR)
Department of Physics, AlbaNova University Center, Stockholm University, S-10691 Stockholm, Sweden
Corresponding author: Pettersson, Lars G. M.
ORCID: Liu, Chang
Lourenço, Maicon P.
Hedström, Svante
Cavalca, Filippo
Diaz-Morales, Oscar
Duarte, Hélio A.
Nilsson, Anders
Pettersson, Lars G. M.
Venue: The Journal of Physical Chemistry C
Publisher: American Chemical Society (ACS)
Published: 2017-10-31
Volume: 121
Issue: 45
Pages: 25010-25017
ISSN: 1932-7447 (ISSN-L)
1932-7455
DOI: 10.1021/acs.jpcc.7b08269
OpenAlex: W2763356727
Cited by: 112
References: 62
Citations by year: 2026: 6 · 2025: 5 · 2024: 12 · 2023: 7 · 2022: 17 · 2021: 17 · 2020: 17 · 2019: 17 · 2018: 13 · 2017: 1
FWCI: 3.52
Type: journal article
Language: en
Open access: closed
Locations: The Journal of Physical Chemistry C (publishedVersion)
OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information) (submittedVersion)
Funders: Swedish Research Links (348-2013-6723)
Knut and Wallenberg Foundation (KAW-2013.0020)
Topics: Physical Sciences › Energy › Renewable Energy, Sustainability and the Environment › CO2 Reduction Techniques and Catalysts
Physical Sciences › Chemical Engineering › Catalysis › Catalysts for Methane Reforming
Physical Sciences › Energy › Renewable Energy, Sustainability and the Environment › Electrocatalysts for Energy Conversion
Keywords: oxide-derived copper, electrochemical CO2 reduction, subsurface oxygen, ethylene selectivity, Cu(100) surface, CO adsorption, CO dimerization, SCC-DFTB, surface stability

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Stability and Effects of Subsurface Oxygen in Oxide-Derived Cu Catalyst for CO 2 Reduction

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