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In-silico study of the adsorption of H2, CO and CO2 chemical species on (TiO2)n n=15-20 clusters: The (TiO2)19 case as candidate promising.
Bautista Hernández, A; Anota, E Chigo; Carrillo, F Severiano; Cuchillo, O Vázquez; Villanueva, M Salazar.
Afiliação
  • Bautista Hernández A; Benemérita Universidad Autónoma de Puebla, Facultad de Ingeniería, Apdo. Postal J-39, Puebla, Pue, 72570, Mexico.
  • Anota EC; Benemérita Universidad Autónoma de Puebla, Facultad de Ingeniería Química, Ciudad Universitaria, San Manuel, Puebla, Código Postal 72570, Mexico.
  • Carrillo FS; CONACYT, Av. Insurgentes Sur 1582, Col. Crédito Constructor, Del. Benito Juárez, C.P. 03940, Ciudad de México, Mexico; IPN, CIBA Unidad Tlaxcala, Carretera a Santa Inés Tecuexcomac, a 1.5 km, Ex-Hacienda San Juan Molino, C.P. 90700, Tlaxcala, Mexico.
  • Cuchillo OV; Tecnológico Nacional de México/I. T. Puebla, Depto. Metal-Mecánicas, Av. Tecnológico 420, Col. Maravillas, Puebla, Puebla, 72220, Mexico.
  • Villanueva MS; Benemérita Universidad Autónoma de Puebla, Facultad de Ingeniería, Apdo. Postal J-39, Puebla, Pue, 72570, Mexico. Electronic address: martin.salazar@correo.buap.mx.
J Mol Graph Model ; 117: 108316, 2022 Dec.
Article em En | MEDLINE | ID: mdl-36084375
In order to obtain an adsorption tendency of H2, CO and CO2 molecules on (TiO2)n n = 15-20 clusters, DFT calculations were carried out to evaluate the interaction among these systems. The (TiO2)19 cluster emerges as the best candidate to storage these chemical species. Then, two adsorption sites were considered to attach these molecules onto (TiO2)19 cluster: through of surface formed by i) titanium and ii) oxygen atoms, respectively. The adsorption energy values are more favored for case 1 than the case 2, due to short distances between titanium atom and these chemical species. In this sense, the larger values of chemisorption are related to great decreasing of values of vibrational modes for gases isolated respect to those bonded to bare cluster. In general, the values of electronic gap do not suffer drastic changes, however the HOMO iso-surfaces are displayed in different way for both cases, and LUMO is located at center of cluster for the whole set of systems analyzed in this study. The electronic transference occurs from chemical species toward atoms at adsorption site, in all systems. These results reveal that this (TiO2)19 cluster is good candidate to storage or sense different kind of gases; thereby, this system can be used as a hydrogen storage device for energy green applications.
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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Revista: J Mol Graph Model Assunto da revista: BIOLOGIA MOLECULAR Ano de publicação: 2022 Tipo de documento: Article País de afiliação: México País de publicação: Estados Unidos
Texto completo
Adicionar na Minha BVS
Imprimir
XML
PubMed Links
Buscar no Google

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Revista: J Mol Graph Model Assunto da revista: BIOLOGIA MOLECULAR Ano de publicação: 2022 Tipo de documento: Article País de afiliação: México País de publicação: Estados Unidos