First principles study of NH3 molecular adsorption on LiH (100) surfaces
Creators
- 1. School of Science, Lanzhou University of Technology (China)
- 2. State Key Laboratory of Gansu Advanced Non-ferrous Metal Materials, Lanzhou University of Technology (China)
Description
The adsorption of NH3 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)/NH3 systems were calculated separately. It is found that chemical adsorption happened mainly when NH3 molecules are on the LiH (100) crystal surfaces. When NH3 is adsorbed on the Li top site, NH2 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 NH2 and the neighboring Li, H are ionic. The covalent bonds are formed between N and H atoms in NH2. One H2 molecule is formed by another H atom in NH3 and H atom from LiH (100) crystal sur- faces. The covalent bonds are formed between H and H atoms in H2. (authors)
Additional details
Publishing Information
- Journal Title
- Journal of Atomic and Molecular Physics
- Journal Volume
- 29
- Journal Issue
- 4
- Journal Page Range
- p. 689-693
- ISSN
- 1000-0364
INIS
- Country of Publication
- China
- Country of Input or Organization
- China
- INIS RN
- 46127343
- Subject category
- S74: ATOMIC AND MOLECULAR PHYSICS;
- Descriptors DEI
- ADSORPTION; AMMONIA; ATOMS; CHEMICAL BONDS; CRYSTALS; DISSOCIATION ENERGY; ELECTRONIC STRUCTURE; EV RANGE; HYDROGEN; HYDROGEN STORAGE; INTERACTIONS; LITHIUM HYDRIDES; LOSSES; MOLECULES; NITROGEN HYDRIDES; SURFACES
- Descriptors DEC
- ALKALI METAL COMPOUNDS; ELEMENTS; ENERGY; ENERGY RANGE; HYDRIDES; HYDROGEN COMPOUNDS; LITHIUM COMPOUNDS; NITROGEN COMPOUNDS; NITROGEN HYDRIDES; NONMETALS; SORPTION; STORAGE
Optional Information
- Notes
- 5 figs., 1 tabs., 14 refs.