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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.)

Energy Decomposition to Access the Stability Changes Induced by CO Adsorption on Transition-Metal 13-Atom Clusters

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Author(s):
Batista, Krys E. A. [1] ; Soares, Marinalva D. [2] ; Quiles, Marcos G. [2] ; Piotrowski, Mauricio J. [1] ; Da Silva, Juarez L. F. [3]
Total Authors: 5
Affiliation:
[1] Univ Fed Pelotas, Dept Phys, BR-96010900 Pelotas, RS - Brazil
[2] Univ Fed Sao Paulo, Dept Sci & Technol, BR-12231280 Sao Jose Dos Campos, SP - Brazil
[3] Univ Sao Paulo, Sao Carlos Inst Chem, BR-13560970 Sao Carlos, SP - Brazil
Total Affiliations: 3
Document type: Journal article
Source: JOURNAL OF CHEMICAL INFORMATION AND MODELING; v. 61, n. 5, p. 2294-2301, MAY 24 2021.
Web of Science Citations: 0
Abstract

Our atomistic understanding of the physical- chemical parameters that drives the changes in the relative stability of clusters induced by adsorbed molecules is far from satisfactory. In this work, we employed density functional theory calculations to address this problem using CO adsorption on 13-atom transition-metal clusters, TM13, namely, nCO/TM13, where TM = Ru, Rh, Pd, and Ag, and n = 1-6. Unexpectedly, changes in the relative stability take place for all systems at a lower coverage, namely, at n = 3 (Ru-13), 4 (Rh-13, Ag-13), and 2 (Pd-13). To address the effects that lead to changes in the stability, we proposed an energy decomposition scheme for the binding energy of the nCO/TM13 systems, which yields that the change in relative stability is dominated by the interaction energy and cluster distortion energy upon adsorption, where the interaction energy is higher for high-energy unprotected clusters. Furthermore, we characterized all adsorption parameters, which helps us to complement our atomistic understanding. (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
FAPESP's process: 19/05561-7 - A Multiscale Framework Applied to the Investigation of CO2 Reduction on Metallic Nanoparticles: The Role of Size and Adsorbate Coverage Effects
Grantee:Lucas Garcia Verga
Support Opportunities: Scholarships in Brazil - Post-Doctoral