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Dissociation of hydrogen molecules on the clean and hydrogen-preadsorbed Be(0001) surface |
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| Authors: | Yanfang Li Yu Yang Bo SunYinghui Wei Ping Zhang |
| Affiliation: | a College of Materials Science and Engineering, Taiyuan University of Technology, Taiyuan 030024, People?s Republic of China b LCP, Institute of Applied Physics and Computational Mathematics, P.O. Box 8009, Beijing 100088, People?s Republic of China c Center for Applied Physics and Technology, Peking University, Beijing 100871, People?s Republic of China |
| Abstract: | We systematically study the dissociation processes for hydrogen molecules on the Be(0001) surface. The minimum dissociation energy barrier is found to be 0.75 eV on the clean surface, and the dissociated hydrogen atoms are found to distribute universally on the Be surface. After hydrogen preadsorption, the dissociation energy barrier become 0.50 eV for molecular hydrogen on the Be surface. Our studies well describe the adsorption behaviors of hydrogen on the Be(0001) surface. |
| Keywords: | Hydrogen Dissociation Preadsorbed First-principles calculation |
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