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篇目详细内容 |
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【篇名】 |
Metal-decorated defective BN nanosheets as hydrogen storage materials |
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【刊名】 |
Frontiers of Physics |
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【刊名缩写】 |
Front. Phys |
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【ISSN】 |
2095-0462 |
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【EISSN】 |
2095-0470 |
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【DOI】 |
10.1007/s11467-011-0170-7 |
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【出版社】 |
Higher Education Press and Springer-Verlag Berlin
Heidelberg |
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【出版年】 |
2011 |
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【卷期】 |
6
卷2期 |
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【页码】 |
224-230
页,共
7
页 |
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【作者】 |
Ming LI (李明);
Ya-fei LI (李亚飞);
Zhen ZHOU (周震);
Pan-wen SHEN (申泮文);
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【关键词】 |
BN; nanosheets; hydrogen storage; first principles |
【摘要】 |
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Density functional theory computations were performed to investigate hydrogen adsorption in metaldecorated defective BN nanosheets. The binding energies of Ca and Sc on pristine BN nanosheets are much lower than the corresponding cohesive energies of the bulk metals; however, B vacancies in BN nanosheets enhance the binding of Ca and Sc atoms dramatically and avoid the clustering of the metal atoms on the surface of BN nanosheets. Ca and Sc strongly bind to defective BN nanosheets due to charge transfer between metal atoms and BN nanosheets. Sc-decorated BN nanosheets with B vacancies demonstrate promising hydrogen adsorption performances with a hydrogen adsorption energy of ？0.19～ ？0.35？eV/H2. |
