排序方式: 共有1条查询结果,搜索用时 15 毫秒
1
1.
The adsorption of H2 on two kinds of Mg3N2(110) crystal surface is studied by first principles. Adsorption sites, adsorption energy, and the electronic structure of the Mg3N2(110)/H2 systems are calculated separately. It is found that H2 is mainly adsorbed as chemical adsorption, on these sites the 1-12 molecules are dissociated and the H atoms tend to the top of two N, respectively, forming two NH, or the H atoms tend to the same N forming one NH2. There are also some physicM adsorption sites. One of the bridge sites of Mg3N2 (110) surface is more favorable than the other sites. On this site, H atoms tend to the top of two N, forming two NH. This process belongs to strong chemical adsorption. The interaction between 1-12 molecule and Mg3N2(110) surface is mainly due to the overlap-hybridization among Hls, N 2s, and N 2p states, covalent bonds are formed between the N and H atoms. 相似文献
1