skip to main content

DOE PAGESDOE PAGES

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.
Authors:
 [1]
  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:
AC05-00OR22725
Type:
Accepted Manuscript
Journal Name:
Surface Science
Additional Journal Information:
Journal Volume: 664; Journal ID: ISSN 0039-6028
Publisher:
Elsevier
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
Language:
English
Subject:
36 MATERIALS SCIENCE; perovskite; strontium dopant; LMO; LSMO; VASP; DFT; revPBE; Bader charges
OSTI Identifier:
1432170

Beste, Ariana. Methanol adsorption and dissociation on LaMnO3 and Sr doped LaMnO3 (001) surfaces. United States: N. p., Web. doi:10.1016/j.susc.2017.06.010.
Beste, Ariana. Methanol adsorption and dissociation on LaMnO3 and Sr doped LaMnO3 (001) surfaces. United States. doi:10.1016/j.susc.2017.06.010.
Beste, Ariana. 2017. "Methanol adsorption and dissociation on LaMnO3 and Sr doped LaMnO3 (001) surfaces". United States. doi:10.1016/j.susc.2017.06.010. https://www.osti.gov/servlets/purl/1432170.
@article{osti_1432170,
title = {Methanol adsorption and dissociation on LaMnO3 and Sr doped LaMnO3 (001) surfaces},
author = {Beste, Ariana},
abstractNote = {Using density functional theory, we investigate in this paper methanol adsorption and dissociation on the MnO2- and LaO-terminated LaMnO3 (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 MnO2 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 LaMnO3 (001) surface. Methanol adsorption on the LaO termination is strongly preferred over adsorption on the MnO2 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 MnO2-terminated surface.},
doi = {10.1016/j.susc.2017.06.010},
journal = {Surface Science},
number = ,
volume = 664,
place = {United States},
year = {2017},
month = {6}
}