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| Info-AJIRAS-® Journal ISSN 2429-5396 (Online) / Reference CIF/15/0289M |
American Journal of Innovative Research & Applied Sciences
|
American Journal of innovative
Research & Applied Sciences
Research & Applied Sciences
ISSN 2429-5396 (Online)
OCLC Number: 920041286
OCLC Number: 920041286
Authors Contact
*Correspondant author and authors Copyright © 2024:
|Dimbimalala, Randrianasoloharisoa 1*| Herimanampisoa, Randrianarinjaka 1| and | Georgette, Ramanantsizehena 1|
Affiliation.
1. Université d’Antananarivo | Département de Physique | Laboratoire de Physique de la Matière et du Rayonnement | Antananarivo | et Madagascar |
This article is made freely available as part of this journal's Open Access:
| DOI: https://doi.org/10.5281/zenodo.13354320 |
*Correspondant author and authors Copyright © 2024:
|Dimbimalala, Randrianasoloharisoa 1*| Herimanampisoa, Randrianarinjaka 1| and | Georgette, Ramanantsizehena 1|
Affiliation.
1. Université d’Antananarivo | Département de Physique | Laboratoire de Physique de la Matière et du Rayonnement | Antananarivo | et Madagascar |
This article is made freely available as part of this journal's Open Access:
| DOI: https://doi.org/10.5281/zenodo.13354320 |
| ISSN: 2429-5396 (e) | https://www.american-jiras.com | |
| Web Site Form: v 0.1.05 | JF 22 Cours, Wellington le Clairval, Lillebonne | France |
| Web Site Form: v 0.1.05 | JF 22 Cours, Wellington le Clairval, Lillebonne | France |
Abstarct7-December-2023
| AUGUST 19 | ISSUE N° 2 | 2024 |
| ARTICLES | Am. J. innov. res. appl. sci. Volume 19, Issue - 2 Pages 57-68 (August, 2024)
| ARTICLES | Am. J. innov. res. appl. sci. Volume 19, Issue - 2 Pages 57-68 (August, 2024)
ABSTRACT
Background: The background is well-stated and accurately describes aluminum as a widely abundant, metallic catalyst used in heterogeneous catalysis applications. Objectives: The objectives are clearly defined and focused on the theoretical study of water (H2O) adsorption and dissociation on the (100) surface of a cubic, face-centered aluminum (Al) structure. Methods: The methods section provides a comprehensive overview of the computational approach used in this study. The details about the use of density functional theory (DFT), the Dacapo code, and the Nudged Elastic Band (NEB) method for determining the reaction pathway are all clearly explained. Results: The results section summarizes the key findings of the study, including the adsorption energies for H2O, H, and OH, as well as the calculated energy barrier for the dissociation of H2O into H+OH on the Al(100) surface. Conclusions: The conclusions drawn from the results are reasonable and well-supported. The authors highlight the stability of the dissociatively adsorbed H and OH species compared to the molecularly adsorbed H2O, suggesting the feasibility of water dissociation on the Al(100) surface. However, the authors also note the relatively high energy barrier for the dissociation process, which could indicate the need to explore alternative reaction pathways or the use of aluminum alloys.
Keywords: density functional theory, DACAPO, Nudged Elastic Band, water, aluminum, adsorption, dissociation.
Background: The background is well-stated and accurately describes aluminum as a widely abundant, metallic catalyst used in heterogeneous catalysis applications. Objectives: The objectives are clearly defined and focused on the theoretical study of water (H2O) adsorption and dissociation on the (100) surface of a cubic, face-centered aluminum (Al) structure. Methods: The methods section provides a comprehensive overview of the computational approach used in this study. The details about the use of density functional theory (DFT), the Dacapo code, and the Nudged Elastic Band (NEB) method for determining the reaction pathway are all clearly explained. Results: The results section summarizes the key findings of the study, including the adsorption energies for H2O, H, and OH, as well as the calculated energy barrier for the dissociation of H2O into H+OH on the Al(100) surface. Conclusions: The conclusions drawn from the results are reasonable and well-supported. The authors highlight the stability of the dissociatively adsorbed H and OH species compared to the molecularly adsorbed H2O, suggesting the feasibility of water dissociation on the Al(100) surface. However, the authors also note the relatively high energy barrier for the dissociation process, which could indicate the need to explore alternative reaction pathways or the use of aluminum alloys.
Keywords: density functional theory, DACAPO, Nudged Elastic Band, water, aluminum, adsorption, dissociation.
|Dimbimalala, Randrianasoloharisoa 1*| Herimanampisoa, Randrianarinjaka 1| and | Georgette, Ramanantsizehena 1|. Am. J.
innov. res. appl. sci. 2024; 19(2):57-68.
| PDF FULL TEXT | | XML FILE | | Abstract and Author Contact | | https://doi.org/10.5281/zenodo.13354320 |