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Title: Methanol adsorption and dissociation on LaMnO 3 and Sr doped LaMnO 3 (001) surfaces

Using density functional theory, we investigate in this paper methanol adsorption and dissociation on the MnO 2- and LaO-terminated LaMnO 3 (001) surface as a function of Sr dopant enrichment in and near the surface. In response to bulk cleavage, we find electron depletion of the negatively charged MnO 2 surface layer that is enhanced by Sr doping in the subsurface. In contrast, we observe electron accumulation in the positively charged LaO surface layer that is reduced by Sr doping in the surface layer. Methanol adsorbs dissociatively on the LaO termination of the LaMnO 3 (001) surface. Methanol adsorption on the LaO termination is strongly preferred over adsorption on the MnO 2 termination. While moderate doping has a small influence on methanol adsorption and dissociation, when 100% of La is replaced by Sr in the surface or subsurface, the adsorption preference of methanol is reversed. Finally, if the surface is highly dopant enriched, methanol favours dissociative adsorption on the MnO 2-terminated surface.
  1. Univ. of Tennessee, Knoxville, TN (United States). Joint Inst. for Computational Sciences; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Publication Date:
Grant/Contract Number:
Accepted Manuscript
Journal Name:
Surface Science
Additional Journal Information:
Journal Volume: 664; Journal ID: ISSN 0039-6028
Research Org:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Univ. of Tennessee, Knoxville, TN (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); National Science Foundation (NSF)
Country of Publication:
United States
36 MATERIALS SCIENCE; perovskite; strontium dopant; LMO; LSMO; VASP; DFT; revPBE; Bader charges
OSTI Identifier: