CO-CO coupling on Cu facets: Coverage, strain and field effects
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To include solvation effects, the adsorption energies calculated in the vacuum approach were corrected by 0.1 eV for CO and CHO, 0.45 eV for OH, and 0.25 eV for R-OH.
“To include solvation effects, such as hydrogen bonding, the adsorption energies calculated in this approach were corrected by 0.1 eV for CO and CHO, 0.45 eV for OH, and 0.25 eV for R-OH, where R denotes a hydrocarbon.[31][32][33]”
From Electrochemical CO <sub>2</sub> Reduction into Chemical Feedstocks: From Mechanistic Electrocatalysis Models to System Design (2019) · cites this paper as [33]
Increasing *CO coverage significantly decreases *CO binding energy due to adsorbate-adsorbate lateral repulsion, and consequently improves *CO dimerization.
“For example, when increasing *CO coverage, it has been shown that *CO binding energy significantly decreases due to the adsorbate-adsorbate lateral repulsion, [58] and consequently, *CO dimerization improves.[33]”
From Electrochemical CO <sub>2</sub> Reduction into Chemical Feedstocks: From Mechanistic Electrocatalysis Models to System Design (2019) · cites this paper as [33]
Previous DFT studies have shown that tensile strain improves *CO dimerization by increasing the adsorption energy of CO and consequently increasing CO surface coverage and suppresses the competing HER.
“Previous DFT studies have shown that tensile strain improves the *CO dimerization by increasing the adsorption energy of CO and consequently increasing CO surface coverage and suppresses the competing HER.[33,62]”
From Electrochemical CO <sub>2</sub> Reduction into Chemical Feedstocks: From Mechanistic Electrocatalysis Models to System Design (2019) · cites this paper as [33]
Cation-induced electric fields reduce the *CO dimerization barrier.
“Moreover, cation-induced electric fields have been shown to reduce the *CO dimerization barrier.[33]”
From Electrochemical CO <sub>2</sub> Reduction into Chemical Feedstocks: From Mechanistic Electrocatalysis Models to System Design (2019) · cites this paper as [33]
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Self-citation
- Authors
- Sandberg, R. B., Montoya, J. H., Chan, K., & Nørskov, J. K.
- Affiliations
- Stanford University (US)
- SLAC National Accelerator Laboratory (US)
- Corresponding author
- Nørskov, Jens K.
- Venue
- Surface Science
- Publisher
- Elsevier BV
- Published
- 2016-12
- Volume
- 654
- Pages
- 56-62
- ISSN
- 0039-6028 (ISSN-L)
- OpenAlex
- W2515196917
- Cited by
- 344
- References
- 33
- Citations by year
- 2026: 29 · 2025: 50 · 2024: 50 · 2023: 49 · 2022: 42 · 2021: 47 · 2020: 29 · 2019: 15 · 2018: 20 · 2017: 13
- FWCI
- 4.35
- Type
- journal article
- Language
- en
- Open access
- bronze
- doi.org
- Licence
- www.elsevier.com/tdm/userlicense/1.0/ (tdm)
- www.elsevier.com/legal/tdmrep-license (tdm)
- www.elsevier.com/open-access/userlicense/1.0/ (am, 271 d)
- doi.org/10.15223/policy-017 (stm-asf)
- doi.org/10.15223/policy-037 (stm-asf)
- doi.org/10.15223/policy-012 (stm-asf)
- doi.org/10.15223/policy-029 (stm-asf)
- doi.org/10.15223/policy-004 (stm-asf)
- Locations
- Surface Science (acceptedVersion)
- OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information) (submittedVersion)
- Funders
- Air Force Office of Scientific Research (FA9550-10-1-0572)
- U.S. Department of Energy (DE-SC0004993)
- Topics
- Physical Sciences › Energy › Renewable Energy, Sustainability and the Environment › CO2 Reduction Techniques and Catalysts
- Physical Sciences › Energy › Renewable Energy, Sustainability and the Environment › Electrocatalysts for Energy Conversion
- Physical Sciences › Chemical Engineering › Catalysis › Catalysts for Methane Reforming
- Keywords
- CO dimerization, electric field effects, tensile strain, surface hydrogenation, Cu(100), Cu(111), potential of zero charge, reaction energetics
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