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中国物理学会期刊

H2 分子在Li3N(110)表面吸附的第一性原理研究

CSTR: 32037.14.aps.60.086801

First principles study of H2 molecule adsorption on Li3 N(110) surfaces

CSTR: 32037.14.aps.60.086801
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  • 采用第一性原理方法研究了H2分子在Li3N(110)晶面的表面吸附. 通过研究H2/Li3N(110)体系的吸附位置、吸附能和电子结构发现: H2分子吸附在N桥位要比吸附在其他位置稳定,此时在Li3N(110)面形成两个NH基,其吸附能为1.909 eV,属于强化学吸附;H2与Li3N(110)面的相互作用主要是H 1s轨道与N

     

    The adsorption of H2 on a Li3N(110) crystal surface is studied by first principles. Preferred adsorption sites, adsorption energy, dissociation energy and electronic structure of the H2/Li3N(110) systems are calculated separately. It is found that H2 is adsorbed on the N bridge site more favorably than on the other sites, while two NH radicles are formed on the Li3N(110) crystal surface. The calculated adsorption energy on the N bridge site is 1.909 eV, belonging to a strong chemical adsorption. The interaction between H2 and Li3N(110) surface is due mainly to the overlapping among H 1s, N 2s and N 2p states, through which covalent bonds are formed between N and H atoms. An activation barrier of 1.63 eV is found for the dissociation of H2 molecule in N bridge configuration, which indicates that the dissociative adsorption of H2 on Li3N(110) surface is favorable under the certain heat activation condition; NH2 radicle is formed after the optimization of H2 adsorbed on the N top site. The adsorption energy on the N top site is negative. In other words, this adsorption is unstable. So it is concluded that it is not easy to produce the LiNH2 between Li3N(110) face and H2 directly.

     

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