| DOI | Resolve DOI: https://doi.org/10.1016/j.apsusc.2022.155498 |
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| Author | Search for: Sandoval, Mario G.; Search for: Walia, Jaspreet; Search for: Houache, Mohamed S. E.1; Search for: Abu-Lebdeh, Yaser1; Search for: Berini, Pierre; Search for: Faccio, Ricardo; Search for: Weck, Arnaud |
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| Affiliation | - National Research Council of Canada. Energy, Mining and Environment
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| Format | Text, Article |
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| Subject | surface plasmons; silver; CO2; adsorption reaction; CO2 assisted adsorption; charge carrier density |
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| Abstract | The CO₂ reduction reaction on Ag in the presence of surface plasmons are of strong interest in photocatalysis. Here, two Density Functional Theory (DFT) approaches are proposed to localize charges at the Ag surface to mimic surface plasmon excitation. These calculations predict charge localization at the outermost surface layer, a result confirmed via light excitation at the plasmon resonance modeled by Density Functional Tight Binding Hamiltonian (DFTB) theory. The CO₂⁽ᵍᵃˢ⁾ reduction initial steps are studied by DFT models showing that bonded species can be created on top of an Ag-atom in the presence of extra charges. A second CO₂ molecule can assist the first molecule, decreasing the charge carrier density requirement for CO₂ reduction bonded species. A Molecular Dynamics (MD) study shows a possible interaction among CO₂ molecule. These results show that a static DFT simulation can mimic charge localization resulting from surface plasmon effects, thus enabling studies on surface plasmon-enhanced chemical reactions, paving the way for future time-dependent (TD) studies. |
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| Publication date | 2022-10-31 |
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| Publisher | Elsevier |
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| In | |
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| Language | English |
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| Peer reviewed | Yes |
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| Identifier | S0169433222030264 |
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| Export citation | Export as RIS |
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| Report a correction | Report a correction (opens in a new tab) |
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| Record identifier | a91f2a1d-6164-4375-b629-0cb1c8e5602f |
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| Record created | 2022-11-08 |
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| Record modified | 2023-09-18 |
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