Complexes in the Photocatalytic Reaction of CO(2) and H(2)O: Theoretical Studies

Complexes (H(2)O/CO(2), e–(H(2)O/CO(2)) and h(+)–(H(2)O/CO(2))) in the reaction system of CO(2) photoreduction with H(2)O were researched by B3LYP and MP2 methods along with natural bond orbital (NBO) analysis. Geometries of these complexes were optimized and frequencies analysis performed. H(2)O/CO...

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Autores principales: Luo, Dongmei, Zhang, Ning, Hong, Sanguo, Wu, Huanwen, Liu, Zhihua
Formato: Texto
Lenguaje:English
Publicado: Molecular Diversity Preservation International (MDPI) 2010
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2996739/
https://www.ncbi.nlm.nih.gov/pubmed/21152274
http://dx.doi.org/10.3390/ijms11082792
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author Luo, Dongmei
Zhang, Ning
Hong, Sanguo
Wu, Huanwen
Liu, Zhihua
author_facet Luo, Dongmei
Zhang, Ning
Hong, Sanguo
Wu, Huanwen
Liu, Zhihua
author_sort Luo, Dongmei
collection PubMed
description Complexes (H(2)O/CO(2), e–(H(2)O/CO(2)) and h(+)–(H(2)O/CO(2))) in the reaction system of CO(2) photoreduction with H(2)O were researched by B3LYP and MP2 methods along with natural bond orbital (NBO) analysis. Geometries of these complexes were optimized and frequencies analysis performed. H(2)O/CO(2) captured photo-induced electron and hole produced e–(H(2)O/CO(2)) and h(+)–(H(2)O/CO(2)), respectively. The results revealed that CO(2) and H(2)O molecules could be activated by the photo-induced electrons and holes, and each of these complexes possessed two isomers. Due to the effect of photo-induced electrons, the bond length of C=O and H-O were lengthened, while H-O bonds were shortened, influenced by holes. The infrared (IR) adsorption frequencies of these complexes were different from that of CO(2) and H(2)O, which might be attributed to the synergistic effect and which could not be captured experimentally.
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spelling pubmed-29967392010-12-08 Complexes in the Photocatalytic Reaction of CO(2) and H(2)O: Theoretical Studies Luo, Dongmei Zhang, Ning Hong, Sanguo Wu, Huanwen Liu, Zhihua Int J Mol Sci Article Complexes (H(2)O/CO(2), e–(H(2)O/CO(2)) and h(+)–(H(2)O/CO(2))) in the reaction system of CO(2) photoreduction with H(2)O were researched by B3LYP and MP2 methods along with natural bond orbital (NBO) analysis. Geometries of these complexes were optimized and frequencies analysis performed. H(2)O/CO(2) captured photo-induced electron and hole produced e–(H(2)O/CO(2)) and h(+)–(H(2)O/CO(2)), respectively. The results revealed that CO(2) and H(2)O molecules could be activated by the photo-induced electrons and holes, and each of these complexes possessed two isomers. Due to the effect of photo-induced electrons, the bond length of C=O and H-O were lengthened, while H-O bonds were shortened, influenced by holes. The infrared (IR) adsorption frequencies of these complexes were different from that of CO(2) and H(2)O, which might be attributed to the synergistic effect and which could not be captured experimentally. Molecular Diversity Preservation International (MDPI) 2010-07-29 /pmc/articles/PMC2996739/ /pubmed/21152274 http://dx.doi.org/10.3390/ijms11082792 Text en © 2010 by the authors; licensee Molecular Diversity Preservation International, Basel, Switzerland. http://creativecommons.org/licenses/by/3.0 This article is an open-access article distributed under the terms and conditions of the Creative Commons Attribution license (http://creativecommons.org/licenses/by/3.0/).
spellingShingle Article
Luo, Dongmei
Zhang, Ning
Hong, Sanguo
Wu, Huanwen
Liu, Zhihua
Complexes in the Photocatalytic Reaction of CO(2) and H(2)O: Theoretical Studies
title Complexes in the Photocatalytic Reaction of CO(2) and H(2)O: Theoretical Studies
title_full Complexes in the Photocatalytic Reaction of CO(2) and H(2)O: Theoretical Studies
title_fullStr Complexes in the Photocatalytic Reaction of CO(2) and H(2)O: Theoretical Studies
title_full_unstemmed Complexes in the Photocatalytic Reaction of CO(2) and H(2)O: Theoretical Studies
title_short Complexes in the Photocatalytic Reaction of CO(2) and H(2)O: Theoretical Studies
title_sort complexes in the photocatalytic reaction of co(2) and h(2)o: theoretical studies
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2996739/
https://www.ncbi.nlm.nih.gov/pubmed/21152274
http://dx.doi.org/10.3390/ijms11082792
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AT wuhuanwen complexesinthephotocatalyticreactionofco2andh2otheoreticalstudies
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