Ab initio calculations for hydrogen adsorption on lithium oxide surfaces
- Argonne National Lab., IL (United States)
The study of hydrogen chemisorption on the (110) and (111) lithium oxide surfaces have been investigated by means of ab initio Hartree-Fock calculations. In general, for the n-layer slab (where n = 2 and 3) of the neutral (110) and for the three-layer slab of the neutral (111) surfaces, there is no hydrogen chemisorption. The oxygen 2p band of the (110) surface is stabilized by the presence of more stacking sequences of layers which prevents charge transfer to the hydrogen. In the case of a neutral (110) layer due to low coordination of the anion, there is hydrogen chemisorption in the form of OH{sup {minus}} and Li{sup +}H{sup {minus}}Li{sup +} with the chemisorption energy of 0.93 eV. For the neutral (111) surface, there is no hydrogen chemisorption since the oxygen layer is screened by the cation layers hindering the charge transfer to the hydrogen.
- Research Organization:
- Oak Ridge National Lab., TN (United States)
- OSTI ID:
- 47768
- Report Number(s):
- DOE/ER--0313/16; ON: DE95003404
- Country of Publication:
- United States
- Language:
- English
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