Density function study of H-2 adsorption on LiB (010) surface

Haiping W; Xuemin W; Fangfang G; Mingjie Z; Weidong W; Tiecheng L

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Density function study of H-2 adsorption on LiB (010) surface

机译：H-2在LiB（010）表面吸附的密度函数研究

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First principles periodic slab calculations based on density functional theory (DFT) have been used to investigate the adsorption of H-2 molecules on LiB (010) surface. Preferred adsorption sites, adsorption energy and electronic structure of the H-2/LiB(010) systems were calculated separately. It was found that H-2 adsorbed on the Li-B bridge site was more favorable than the other three sites (Li-top, B-top and hollow vertical). The calculated adsorption energy on the Li-B bridge site was 4.076 eV, belonging to a strong chemical adsorption. The nature of H-2 adsorbing on the LiB surface was mainly due to the interactions among H Is, B 2s and B 2p states. On the Li-B bridge site, covalent bonds formed between B and H atoms, while Li and H atoms formed ionic bonds.

机译：第一原理基于密度泛函理论（DFT）的周期性平板计算已用于研究H-2分子在LiB（010）表面上的吸附。分别计算了H-2 / LiB（010）系统的优选吸附位，吸附能和电子结构。发现在Li-B桥位上吸附的H-2比其他三个位点（Li-top，B-top和空心垂直）更有利。在Li-B桥位上计算的吸附能为4.076 eV，属于强化学吸附。 H-2吸附在LiB表面的性质主要是由于H Is，B 2s和B 2p状态之间的相互作用。在Li-B桥位上，B和H原子之间形成共价键，而Li和H原子形成离子键。

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《Physica, B. Condensed Matter》 |2010年第7期|共4页
作者
Haiping W; Xuemin W; Fangfang G; Mingjie Z; Weidong W; Tiecheng L;
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正文语种 eng
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Density functionaltheory; LiB (010); Adsorption energy; Electronic structure;

机译：密度泛函理论LiB（010）吸附能电子结构;

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1. Density function study of H-2 adsorption on LiB (010) surface [J] . Haiping W, Xuemin W, Fangfang G, Physica, B. Condensed Matter . 2010,第7期

机译：H-2在LiB（010）表面吸附的密度函数研究
2. Uranyl adsorption at (010) edge surfaces of kaolinite: A density functional study [J] . Kremleva A., Krüger S., R?sch N. Geochimica et Cosmochimica Acta: Journal of the Geochemical Society and the Meteoritical Society . 2011,第3期

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Density function study of H-2 adsorption on LiB (010) surface

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