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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

Role of the OH-group in the adsorption properties of methanol, ethanol, and ethylene glycol on 15-atom 3d, 4d, and 5d transition-metal clusters

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Author(s):
Bezerra, Raquel C. [1] ; de Mendonca, Joao Paulo A. [2] ; Mendes, Paulo C. D. [2] ; Passos, Raimundo R. [1] ; Da Silva, Juarez L. F. [2]
Total Authors: 5
Affiliation:
[1] Univ Fed Amazonas, Dept Chem, Av Gen Rodrigo Octavio 6200, Coroado 1, BR-69080900 Manaus, AM - Brazil
[2] Univ Sao Paulo, Sao Carlos Inst Chem, POB 780, BR-13560970 Sao Carlos, SP - Brazil
Total Affiliations: 2
Document type: Journal article
Source: Physical Chemistry Chemical Physics; v. 23, n. 32 JUL 2021.
Web of Science Citations: 0
Abstract

The adsorption of alcohols on transition-metal (TM) substrates has received the attention of many researchers due to the applications of alcohols in several technological fields. However, our atomic-level understanding is still far from satisfactory, in particular for the interaction of alcohols with finite-size TM clusters, where new effects can arise due to the presence of quantum-size effects. In this work, we report a theoretical investigation of the adsorption properties of methanol, ethanol, and ethylene glycol on 12 different 3d, 4d, and 5d TM15 clusters based on density functional theory calculations within the semi-empirical D3 van der Waals corrections. From the correlation analysis of all the lowest- and high-energy configurations, we identified the adsorption modes of methanol, ethanol, and ethylene glycol on the TM15 clusters, in which the OH group binds to the cationic TM sites via the O-TM and H-TM interactions. Due to the relatively weak alcohol-TM15 interaction, the changes induced on the TM15 clusters are small, except for Au-15 and Ru-15, where the bare cluster changes its structure to a nearby minimum in the potential energy surface. The adsorption energy for the alcohol/TM15 systems is correlated to the combination of several parameters, in which the main contribution is connected with the O-TM interaction and the HOTM angles. Furthermore, the TM electronegativity is an important descriptor for the methanol and ethanol adsorption energies, while charge transfer is important for ethylene glycol. (AU)

FAPESP's process: 18/21401-7 - Multi-User Equipment approved in grant 2017/11631-2: cluster computational de alto desempenho - ENIAC
Grantee:Juarez Lopes Ferreira da Silva
Support Opportunities: Multi-user Equipment Program
FAPESP's process: 17/11631-2 - CINE: computational materials design based on atomistic simulations, meso-scale, multi-physics, and artificial intelligence for energy applications
Grantee:Juarez Lopes Ferreira da Silva
Support Opportunities: Research Grants - Research Centers in Engineering Program