The Effects of Acid and Water in the Formation of Anodic Alumina: DFT and Experiment Study

The DFT method is employed to study the adsorption and reaction behaviors of HC(2)O(4)(−), H(2)PO(4)(−), HSO(4)(−) and H(2)O on neutral and anodic aluminum slabs. With the exception of adsorption, the three acid radicals can successively take the two H atoms from the adsorbed H(2)O on the anodic alu...

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Autores principales: Zhang, Zhengwei, Kang, Jin, Li, Xiaodong, Li, Ping, Du, Yali, Qin, Yufan, Li, Ningyi, Li, Jiebin
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2023
Materias:
Communication
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10052643/
https://www.ncbi.nlm.nih.gov/pubmed/36985399
http://dx.doi.org/10.3390/molecules28062427
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author Zhang, Zhengwei
Kang, Jin
Li, Xiaodong
Li, Ping
Du, Yali
Qin, Yufan
Li, Ningyi
Li, Jiebin
author_facet Zhang, Zhengwei
Kang, Jin
Li, Xiaodong
Li, Ping
Du, Yali
Qin, Yufan
Li, Ningyi
Li, Jiebin
author_sort Zhang, Zhengwei
collection PubMed
description The DFT method is employed to study the adsorption and reaction behaviors of HC(2)O(4)(−), H(2)PO(4)(−), HSO(4)(−) and H(2)O on neutral and anodic aluminum slabs. With the exception of adsorption, the three acid radicals can successively take the two H atoms from the adsorbed H(2)O on the anodic aluminum slabs, which is the key step of the formation of anodic alumina. The dehydrogenation reaction is dominated by the Coulombic interaction of O and H, respectively belonging to acid radicals and the adsorbed H(2)O or OH, rather than by the interaction of electronic orbits located on the two kinds of atoms. The experiment of anodic polarization of aluminum verifies the calculation result well.
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spelling pubmed-100526432023-03-30 The Effects of Acid and Water in the Formation of Anodic Alumina: DFT and Experiment Study Zhang, Zhengwei Kang, Jin Li, Xiaodong Li, Ping Du, Yali Qin, Yufan Li, Ningyi Li, Jiebin Molecules Communication The DFT method is employed to study the adsorption and reaction behaviors of HC(2)O(4)(−), H(2)PO(4)(−), HSO(4)(−) and H(2)O on neutral and anodic aluminum slabs. With the exception of adsorption, the three acid radicals can successively take the two H atoms from the adsorbed H(2)O on the anodic aluminum slabs, which is the key step of the formation of anodic alumina. The dehydrogenation reaction is dominated by the Coulombic interaction of O and H, respectively belonging to acid radicals and the adsorbed H(2)O or OH, rather than by the interaction of electronic orbits located on the two kinds of atoms. The experiment of anodic polarization of aluminum verifies the calculation result well. MDPI 2023-03-07 /pmc/articles/PMC10052643/ /pubmed/36985399 http://dx.doi.org/10.3390/molecules28062427 Text en © 2023 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Communication
Zhang, Zhengwei
Kang, Jin
Li, Xiaodong
Li, Ping
Du, Yali
Qin, Yufan
Li, Ningyi
Li, Jiebin
The Effects of Acid and Water in the Formation of Anodic Alumina: DFT and Experiment Study
title The Effects of Acid and Water in the Formation of Anodic Alumina: DFT and Experiment Study
title_full The Effects of Acid and Water in the Formation of Anodic Alumina: DFT and Experiment Study
title_fullStr The Effects of Acid and Water in the Formation of Anodic Alumina: DFT and Experiment Study
title_full_unstemmed The Effects of Acid and Water in the Formation of Anodic Alumina: DFT and Experiment Study
title_short The Effects of Acid and Water in the Formation of Anodic Alumina: DFT and Experiment Study
title_sort effects of acid and water in the formation of anodic alumina: dft and experiment study
topic Communication
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10052643/
https://www.ncbi.nlm.nih.gov/pubmed/36985399
http://dx.doi.org/10.3390/molecules28062427
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