Title: Potential hydrogen storage materials from Li decorated N‐doped Me‐graphene
Abstract: International Journal of Energy ResearchVolume 46, Issue 15 p. 24554-24564 SHORT COMMUNICATION Potential hydrogen storage materials from Li decorated N-doped Me-graphene Ge Wu, Ge Wu School of Science, Xi'an University of Architecture and Technology, Xi'an, ChinaSearch for more papers by this authorShuli Gao, Shuli Gao School of Science, Xi'an University of Architecture and Technology, Xi'an, ChinaSearch for more papers by this authorChunling Zhang, Chunling Zhang School of Science, Xi'an University of Architecture and Technology, Xi'an, ChinaSearch for more papers by this authorXinhui Zhang, Xinhui Zhang School of Science, Xi'an University of Architecture and Technology, Xi'an, ChinaSearch for more papers by this authorJinbo Hao, Jinbo Hao orcid.org/0000-0002-8375-8196 School of Science, Xi'an University of Architecture and Technology, Xi'an, ChinaSearch for more papers by this authorBaonan Jia, Baonan Jia State Key Laboratory of Information Photonics and Optical Communications, Beijing University of Posts and Telecommunications, Beijing, ChinaSearch for more papers by this authorXiaoning Guan, Corresponding Author Xiaoning Guan [email protected] orcid.org/0000-0002-8127-0023 State Key Laboratory of Information Photonics and Optical Communications, Beijing University of Posts and Telecommunications, Beijing, China Correspondence Xiaoning Guan, State Key Laboratory of Information Photonics and Optical Communications, Beijing University of Posts and Telecommunications, Beijing 100876, China. Email: [email protected]Search for more papers by this author Ge Wu, Ge Wu School of Science, Xi'an University of Architecture and Technology, Xi'an, ChinaSearch for more papers by this authorShuli Gao, Shuli Gao School of Science, Xi'an University of Architecture and Technology, Xi'an, ChinaSearch for more papers by this authorChunling Zhang, Chunling Zhang School of Science, Xi'an University of Architecture and Technology, Xi'an, ChinaSearch for more papers by this authorXinhui Zhang, Xinhui Zhang School of Science, Xi'an University of Architecture and Technology, Xi'an, ChinaSearch for more papers by this authorJinbo Hao, Jinbo Hao orcid.org/0000-0002-8375-8196 School of Science, Xi'an University of Architecture and Technology, Xi'an, ChinaSearch for more papers by this authorBaonan Jia, Baonan Jia State Key Laboratory of Information Photonics and Optical Communications, Beijing University of Posts and Telecommunications, Beijing, ChinaSearch for more papers by this authorXiaoning Guan, Corresponding Author Xiaoning Guan [email protected] orcid.org/0000-0002-8127-0023 State Key Laboratory of Information Photonics and Optical Communications, Beijing University of Posts and Telecommunications, Beijing, China Correspondence Xiaoning Guan, State Key Laboratory of Information Photonics and Optical Communications, Beijing University of Posts and Telecommunications, Beijing 100876, China. Email: [email protected]Search for more papers by this author First published: 19 August 2022 https://doi.org/10.1002/er.8569 Funding information: Natural Science Foundation of Shaanxi Province, Grant/Award Number: 2021JM-371; Fund of State Key Laboratory of IPOC (BUPT), Grant/Award Number: IPOC2019A013 Read the full textAboutPDF ToolsRequest permissionExport citationAdd to favoritesTrack citation ShareShare Give accessShare full text accessShare full-text accessPlease review our Terms and Conditions of Use and check box below to share full-text version of article.I have read and accept the Wiley Online Library Terms and Conditions of UseShareable LinkUse the link below to share a full-text version of this article with your friends and colleagues. Learn more.Copy URL Share a linkShare onEmailFacebookTwitterLinkedInRedditWechat Summary In recent years, the use and storage of hydrogen has attracted more and more attention as environmental and energy issues become more prominent. In this paper, we propose a solution to store hydrogen using a recently discovered graphene allotrope called Me-graphene, which needs to be doped with nitrogen and decorated with lithium. First-principles were used to explore evaluation results. We assumed three models, each doped with an N atom at a different location, and then discussed their electronic structures. Because metal ions help to enhance the absorption of hydrogen, we tested the adsorption capacity of Li at different positions on the upper and lower surfaces of the three structures, and finally found the most stable adsorption sites of Li. On this basis, the adsorption capacity of hydrogen molecules was discussed. It was found that for N doping at three different points, the maximum adsorption number of hydrogen molecules was 8, 5, and 8, and their corresponding gravimetric density were 8.57, 5.54, and 8.57 wt% respectively. Therefore, our study contributes to the potential application of Li decorated N-doped Me-graphene in the field of reversible solid-state hydrogen molecule storage materials. CONFLICT OF INTEREST The authors declare no conflicts of interest. Open Research DATA AVAILABILITY STATEMENT The data that support the findings of this study are available within the article and its supplementary material. Supporting Information Filename Description er8569-sup-0001-Supinfo.docxWord 2007 document , 636.6 KB Appendix S1. Supporting Information. Figure S1. Side view of hydrogen storage performances. (A) is the adsorption process of Li-decorated pristine MGs, (B) is the adsorption process of H2 molecule when N doping in s1, (C) is the adsorption process of H2 molecule when N doping in s2, and (D) is the adsorption process of H2 molecule when N doping in s3. The brown, gray, green, and white atoms represent carbon, nitrogen, lithium, and hydrogen respectively. Table S1. Bader charge analysis of Li-decorated N-doped MGs and Li-decorated pristine MGs. The change in electrons is defined as Δ Q = Q − Q val , where Q val is the valence charge. Positive numbers mean gaining electrons, negative numbers mean losing electrons. TΔQ is the total change in electrons for the atoms. Table S2. Distances of H2 molecules to decorated Li ions and monolayers. D-Li is the distance between the H2 molecule and Li, and D-mon is the distance between the H2 molecule and monolayer. Boldface indicates the order and amount of adsorption. Table S3. Barder charges analysis of hydrogen molecules adsorption on Li-decorated N-doped MGs and Li-decorated pristine MGs. The change in electrons is defined as Δ Q = Q − Q val , where is the valence charge. Positive numbers mean gaining electrons, negative numbers mean losing electrons. TΔQ is the total change in electrons for the atoms. 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Volume46, Issue15December 2022Pages 24554-24564 ReferencesRelatedInformation