DFT study of Mg decorated on the planar B2N as a novel hydrogen storage media
Developing a compelling storage medium is essential for wide application of clear energy hydrogen to alleviate the environment and energy crisis, and design novel materials is the key solution for this challenge. In this paper, we designed a new complex by decorating alkaline earth metal Mg ions on...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
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Elsevier
2023-03-01
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| Series: | Results in Physics |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2211379723000566 |
| _version_ | 1797870629208195072 |
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| author | Fengguo Fan Jie Ren Yan He Xihao Chen |
| author_facet | Fengguo Fan Jie Ren Yan He Xihao Chen |
| author_sort | Fengguo Fan |
| collection | DOAJ |
| description | Developing a compelling storage medium is essential for wide application of clear energy hydrogen to alleviate the environment and energy crisis, and design novel materials is the key solution for this challenge. In this paper, we designed a new complex by decorating alkaline earth metal Mg ions on new planar B2N monolayer. The Density functional theory calculation were performed to examine the geometries, electronic structures, thermodynamic property and hydrogen storage performance of the complex. We found charge transfer and polarization effect is critical for the improvement. Partial charges from Mg were transferred to the pristine B2N monolayer, making it more electropositive, which is favorable for hydrogen storage due to enhanced electrostatic interactions between the complex and H2. The configurations of the Mg-decorated B2N with multiple adsorbed H2 molecules were clarified in this study, and the highest loading of per unit is 70 H2, with adsorption energies ranging from −0.391 eV to −0.106 eV. Its highest gravimetric capacity can reach 8.16 wt%, outstripping the target value of 5.5 wt% set by the U.S. department of energy (DOE). The computational result of our study indicates a promising prospect for alkali metal functionalized superlight planar B2N materials in reversible clean energy storage. |
| first_indexed | 2024-04-10T00:30:23Z |
| format | Article |
| id | doaj.art-f45104745a14430a994b10040e82e133 |
| institution | Directory Open Access Journal |
| issn | 2211-3797 |
| language | English |
| last_indexed | 2024-04-10T00:30:23Z |
| publishDate | 2023-03-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Results in Physics |
| spelling | doaj.art-f45104745a14430a994b10040e82e1332023-03-15T04:27:43ZengElsevierResults in Physics2211-37972023-03-0146106263DFT study of Mg decorated on the planar B2N as a novel hydrogen storage mediaFengguo Fan0Jie Ren1Yan He2Xihao Chen3School of Electric and Electrical Engineering, Shangqiu Normal University, Shangqiu 476000, ChinaMaterial Science and Engineering Department, City University of Hongkong, Hongkong 999077 China; Corresponding author.College of Science, Guangdong University of Petrochemical Technology, Maoming 525000, Guangdong, ChinaChongqing Key Laboratory of Precision Optics, Chongqing Institute of East China Normal University, Chongqing 400000, China; School of Materials Science and Engineering, Chongqing University of Arts and Sciences, Chongqing 402160, China; State Key Laboratory of Precision Spectroscopy, East China Normal University, Shanghai 200062, ChinaDeveloping a compelling storage medium is essential for wide application of clear energy hydrogen to alleviate the environment and energy crisis, and design novel materials is the key solution for this challenge. In this paper, we designed a new complex by decorating alkaline earth metal Mg ions on new planar B2N monolayer. The Density functional theory calculation were performed to examine the geometries, electronic structures, thermodynamic property and hydrogen storage performance of the complex. We found charge transfer and polarization effect is critical for the improvement. Partial charges from Mg were transferred to the pristine B2N monolayer, making it more electropositive, which is favorable for hydrogen storage due to enhanced electrostatic interactions between the complex and H2. The configurations of the Mg-decorated B2N with multiple adsorbed H2 molecules were clarified in this study, and the highest loading of per unit is 70 H2, with adsorption energies ranging from −0.391 eV to −0.106 eV. Its highest gravimetric capacity can reach 8.16 wt%, outstripping the target value of 5.5 wt% set by the U.S. department of energy (DOE). The computational result of our study indicates a promising prospect for alkali metal functionalized superlight planar B2N materials in reversible clean energy storage.http://www.sciencedirect.com/science/article/pii/S2211379723000566Hydrogen storageDFTAlkali metal decoratedPlanar B2N |
| spellingShingle | Fengguo Fan Jie Ren Yan He Xihao Chen DFT study of Mg decorated on the planar B2N as a novel hydrogen storage media Results in Physics Hydrogen storage DFT Alkali metal decorated Planar B2N |
| title | DFT study of Mg decorated on the planar B2N as a novel hydrogen storage media |
| title_full | DFT study of Mg decorated on the planar B2N as a novel hydrogen storage media |
| title_fullStr | DFT study of Mg decorated on the planar B2N as a novel hydrogen storage media |
| title_full_unstemmed | DFT study of Mg decorated on the planar B2N as a novel hydrogen storage media |
| title_short | DFT study of Mg decorated on the planar B2N as a novel hydrogen storage media |
| title_sort | dft study of mg decorated on the planar b2n as a novel hydrogen storage media |
| topic | Hydrogen storage DFT Alkali metal decorated Planar B2N |
| url | http://www.sciencedirect.com/science/article/pii/S2211379723000566 |
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