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Density Functional Tight Binding Theory Approach for the CO(2) Reduction Reaction Paths on Anatase TiO(2) Surfaces

[Image: see text] Herein, we have investigated the CO(2) reduction paths on the (101) anatase TiO(2) surface using an approach based on the density functional tight binding (DFTB) theory. We analyzed the reaction paths for the conversion of carbon dioxide to methane by performing a large number of c...

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Bibliografiske detaljer
Udgivet i:ACS Omega
Main Authors: Pazoki, Meysam, Larsson, Ernst Dennis, Kullgren, Jolla
Format: Artigo
Sprog:Inglês
Udgivet: American Chemical Society 2020
Online adgang:https://ncbi.nlm.nih.gov/pmc/articles/PMC7557987/
https://ncbi.nlm.nih.gov/pubmed/33073106
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acsomega.0c03117
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