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Adsorption and Desorption of Tritium on/from Nuclear Graphite

[Image: see text] The interaction between graphene-based materials and hydrogen isotopes is of great importance with respect to the adsorption of hydrogen in graphene and the removal of tritium from irradiated nuclear graphite. In the present study, based on density functional theory, we investigate...

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Autores principales: Zhang, Mingjun, Deng, Ke, Wei, Fei, Wu, Xiaoling, Du, Lin, Liu, Wei
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2021
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8756591/
https://www.ncbi.nlm.nih.gov/pubmed/35036741
http://dx.doi.org/10.1021/acsomega.1c05395
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author Zhang, Mingjun
Deng, Ke
Wei, Fei
Wu, Xiaoling
Du, Lin
Liu, Wei
author_facet Zhang, Mingjun
Deng, Ke
Wei, Fei
Wu, Xiaoling
Du, Lin
Liu, Wei
author_sort Zhang, Mingjun
collection PubMed
description [Image: see text] The interaction between graphene-based materials and hydrogen isotopes is of great importance with respect to the adsorption of hydrogen in graphene and the removal of tritium from irradiated nuclear graphite. In the present study, based on density functional theory, we investigate and discuss the adsorption and molecular desorption of hydrogen isotopes on the edges and stable interior defects. The adsorption energy of one hydrogen on graphene-based materials is between −2.0 and −5.0 eV, which is related to the structure and hydrogenation level. The hydrogenation level increases with the hydrogen partial pressure and decreases with the temperature. The best adsorption pathways of hydrogen isotopes in graphene-based materials are determined, together with three different desorption stages with different activation energies. The desorption peaks of thermal desorption spectrometry agree well with stage 2 and stage 3 of simulation. Our results can provide a theoretical basis for the study of the hydrogen isotope behaviors in graphene and the decontamination of nuclear graphite.
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spelling pubmed-87565912022-01-13 Adsorption and Desorption of Tritium on/from Nuclear Graphite Zhang, Mingjun Deng, Ke Wei, Fei Wu, Xiaoling Du, Lin Liu, Wei ACS Omega [Image: see text] The interaction between graphene-based materials and hydrogen isotopes is of great importance with respect to the adsorption of hydrogen in graphene and the removal of tritium from irradiated nuclear graphite. In the present study, based on density functional theory, we investigate and discuss the adsorption and molecular desorption of hydrogen isotopes on the edges and stable interior defects. The adsorption energy of one hydrogen on graphene-based materials is between −2.0 and −5.0 eV, which is related to the structure and hydrogenation level. The hydrogenation level increases with the hydrogen partial pressure and decreases with the temperature. The best adsorption pathways of hydrogen isotopes in graphene-based materials are determined, together with three different desorption stages with different activation energies. The desorption peaks of thermal desorption spectrometry agree well with stage 2 and stage 3 of simulation. Our results can provide a theoretical basis for the study of the hydrogen isotope behaviors in graphene and the decontamination of nuclear graphite. American Chemical Society 2021-12-23 /pmc/articles/PMC8756591/ /pubmed/35036741 http://dx.doi.org/10.1021/acsomega.1c05395 Text en © 2021 The Authors. Published by American Chemical Society https://creativecommons.org/licenses/by-nc-nd/4.0/Permits non-commercial access and re-use, provided that author attribution and integrity are maintained; but does not permit creation of adaptations or other derivative works (https://creativecommons.org/licenses/by-nc-nd/4.0/).
spellingShingle Zhang, Mingjun
Deng, Ke
Wei, Fei
Wu, Xiaoling
Du, Lin
Liu, Wei
Adsorption and Desorption of Tritium on/from Nuclear Graphite
title Adsorption and Desorption of Tritium on/from Nuclear Graphite
title_full Adsorption and Desorption of Tritium on/from Nuclear Graphite
title_fullStr Adsorption and Desorption of Tritium on/from Nuclear Graphite
title_full_unstemmed Adsorption and Desorption of Tritium on/from Nuclear Graphite
title_short Adsorption and Desorption of Tritium on/from Nuclear Graphite
title_sort adsorption and desorption of tritium on/from nuclear graphite
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8756591/
https://www.ncbi.nlm.nih.gov/pubmed/35036741
http://dx.doi.org/10.1021/acsomega.1c05395
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