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Experimentally validated design principles of heteroatom-doped-graphene-supported calcium single-atom materials for non-dissociative chemisorption solid-state hydrogen storage.
Gao, Yong; Li, Zhenglong; Wang, Pan; Cui, Wen-Gang; Wang, Xiaowei; Yang, Yaxiong; Gao, Fan; Zhang, Mingchang; Gan, Jiantuo; Li, Chenchen; Liu, Yanxia; Wang, Xinqiang; Qi, Fulai; Zhang, Jing; Han, Xiao; Du, Wubin; Chen, Jian; Xia, Zhenhai; Pan, Hongge.
Afiliación
  • Gao Y; Institute of Science and Technology for New Energy Xi'an Technological University, Xi'an, 710021, China.
  • Li Z; Institute of Science and Technology for New Energy Xi'an Technological University, Xi'an, 710021, China.
  • Wang P; School of Materials Science and Engineering, Northwestern Polytechnical University, Xi'an, 710072, China.
  • Cui WG; Institute of Science and Technology for New Energy Xi'an Technological University, Xi'an, 710021, China.
  • Wang X; Department of Materials Science and Engineering, University of North Texas, Denton, TX, 76203, USA.
  • Yang Y; Institute of Science and Technology for New Energy Xi'an Technological University, Xi'an, 710021, China.
  • Gao F; Institute of Science and Technology for New Energy Xi'an Technological University, Xi'an, 710021, China.
  • Zhang M; Institute of Science and Technology for New Energy Xi'an Technological University, Xi'an, 710021, China.
  • Gan J; Institute of Science and Technology for New Energy Xi'an Technological University, Xi'an, 710021, China.
  • Li C; Institute of Science and Technology for New Energy Xi'an Technological University, Xi'an, 710021, China.
  • Liu Y; Institute of Science and Technology for New Energy Xi'an Technological University, Xi'an, 710021, China.
  • Wang X; Institute of Science and Technology for New Energy Xi'an Technological University, Xi'an, 710021, China.
  • Qi F; Institute of Science and Technology for New Energy Xi'an Technological University, Xi'an, 710021, China.
  • Zhang J; School of Materials Science and Engineering, Northwestern Polytechnical University, Xi'an, 710072, China.
  • Han X; School of Materials Science and Engineering, Northwestern Polytechnical University, Xi'an, 710072, China.
  • Du W; School of Materials Science and Engineering, Zhejiang University, Hangzhou, 310058, PR China.
  • Chen J; School of Materials Science and Chemical Engineering, Xi'an Technological University, Xi'an, 710021, China. chenjian@xatu.edu.cn.
  • Xia Z; Australian Carbon Materials Centre, School of Chemical Engineering, University of New South Wales, Sydney, NSW, 2052, Australia. zhenhai.xia@unsw.edu.au.
  • Pan H; Institute of Science and Technology for New Energy Xi'an Technological University, Xi'an, 710021, China. Honggepan@zju.edu.cn.
Nat Commun ; 15(1): 928, 2024 Jan 31.
Article en En | MEDLINE | ID: mdl-38296957
ABSTRACT
Non-dissociative chemisorption solid-state storage of hydrogen molecules in host materials is promising to achieve both high hydrogen capacity and uptake rate, but there is the lack of non-dissociative hydrogen storage theories that can guide the rational design of the materials. Herein, we establish generalized design principle to design such materials via the first-principles calculations, theoretical analysis and focused experimental verifications of a series of heteroatom-doped-graphene-supported Ca single-atom carbon nanomaterials as efficient non-dissociative solid-state hydrogen storage materials. An intrinsic descriptor has been proposed to correlate the inherent properties of dopants with the hydrogen storage capability of the carbon-based host materials. The generalized design principle and the intrinsic descriptor have the predictive ability to screen out the best dual-doped-graphene-supported Ca single-atom hydrogen storage materials. The dual-doped materials have much higher hydrogen storage capability than the sole-doped ones, and exceed the current best carbon-based hydrogen storage materials.
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: Nat Commun Asunto de la revista: BIOLOGIA / CIENCIA Año: 2024 Tipo del documento: Article País de afiliación: China Pais de publicación: Reino Unido
Texto completo
Añadir a Mi BVS
Imprimir
XML
PubMed Links
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: Nat Commun Asunto de la revista: BIOLOGIA / CIENCIA Año: 2024 Tipo del documento: Article País de afiliación: China Pais de publicación: Reino Unido