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- W2359802618 abstract "The adsorption of NH_3 on LiH(100) crystal surfaces was studied by first principles method. The preferred adsorption sites,adsorption energy,dissociation energy and electronic structure of the LiH(100)/NH_3 systems were calculated separately.It is found that chemical adsorption happened mainly when NH_3 molecules are on the LiH(100) crystal surfaces.When NH_3 is adsorbed on the Li top site, NH_2 is formed on the LiH(100) crystal surfaces after loss of H atom,the calculated adsorption energy, 0.511 eV,belongs to strong chemical adsorption,then the interaction is strongest.The interaction between NH_2 and the neighboring Li、H are ionic.The covalent bonds are formed between N and H atoms in NH_2.One H_2 molecule is formed by another H atom in NH_3 and H atom from LiH(100) crystal surfaces. The covalent bonds are formed between H and H atoms in H_2." @default.
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- W2359802618 date "2012-01-01" @default.
- W2359802618 modified "2023-09-26" @default.
- W2359802618 title "First principles study of NH_3 molecule adsorption on LiH(100) surfaces" @default.
- W2359802618 hasPublicationYear "2012" @default.
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