A novel lithium decorated N-doped 4,6,8-biphenylene for reversible hydrogen storage: Insights from density functional theory |
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| Affiliation: | 1. School of Science, Xi''an University of Architecture and Technology, Xi''an 710055, Shaanxi, China;2. State Key Laboratory of Information Photonics and Optical Communications, Beijing University of Posts and Telecommunications, Beijing 100876, China;3. School of Physics and Optoelectronic Engineering, Ludong University, Yantai 264025, Shandong, China;1. Institsuto de Física, Pontificia Universidad Católica de Chile Av. Vicuña Mackenna 4860, Macul, Santiago, Chile;2. Dipartimento di Matematica e Fisica & Interdisciplinary Laboratories for Advanced Materials Physics (i-LAMP), Università Cattolica del Sacro Cuore, Via della Garzetta 46, 25133 Brescia, Italy;1. International and Inter University Centre for Nanoscience and Nanotechnology, Mahatma Gandhi University, Kottayam 686 560, Kerala;2. Mechanical Metallurgy Division, Bhabha Atomic Research Centre, Trombay, Mumbai 400085, India;3. School of Pure and Applied Physics, Mahatma Gandhi University, Kottayam 686 560, Kerala;4. School of Nanoscience and Nanotechnology, Mahatma Gandhi University, Kottayam 686 560, Kerala;5. High Pressure & Synchroton Radiation Physics Division, Bhabha Atomic Research Centre, Trombay, Mumbai 400085, India;6. Homi J Bhabha National Institute, Bhabha Atomic Research Centre, Trombay, Mumbai 400085, India;1. School of Materials Science and Engineering, Henan Institute of Technology, Xinxiang, Henan, 453000, China;2. School of Physics, School of Chemistry and Chemical Engineering, Henan Normal University, Xinxiang, Henan, 453007, China;3. Key Lab of Advanced Optoelectronic Quantum Architecture and Measurement (MOE), School of Physics, Beijing Institute of Technology, Beijing, 100081, China;4. College of Physics and Electronic Engineering, Zhengzhou Normal University, Zhengzhou, 450044, China |
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| Abstract: | Two-dimensional (2D) carbon-based (C-based) and carbon-nitrogen (C–N) materials have great potential in the energy harvest and storage fields. We investigate a novel carbon biphenylene (C468) consisting of four-, six- and eight-membered rings of sp2 carbon atoms (Fan et al., Science, 372:852-6 (2021)) for hydrogen storage. Using first-principles based Density functional theory calculations, we study the geometrical and electronic properties of C468 and N-doped C468. Lithium (Li) atoms were symmetrically adsorbed on both sides of the substrate, and their adsorption positions were determined. The maximum gravimetric density of hydrogen (H2) adsorbed symmetrically on both sides of Li atom was studied within the scope of physical adsorption process (−0.2 eV/H2 ∼ −0.6 eV/H2). Li-decorated C468 can adsorb 8 upper hydrogen molecules and 8 lower hydrogen molecules, and Li-decorated N-doped C468 can adsorb 9 upper hydrogen molecules and 9 lower hydrogen molecules. The gravimetric densities of Li-decorated C468 and Li-decorated N-doped C468 can reach 9.581 wt% and 10.588 wt%, respectively. Our findings suggest significant insights for using Li-decorated C468 and Li-decorated N-doped C468 as hydrogen storage candidates and effectively expand the application scope of C-based materials and C–N materials. |
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| Keywords: | Hydrogen storage N-doped C468 Li-decorated C468 The first-principles theory |
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