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Title: Methanol adsorption and dissociation on LaMnO3 and Sr doped LaMnO3 (001) surfaces

Abstract

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.

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:
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)
OSTI Identifier:
1432170
Alternate Identifier(s):
OSTI ID: 1550192
Grant/Contract Number:  
AC05-00OR22725
Resource Type:
Accepted Manuscript
Journal Name:
Surface Science
Additional Journal Information:
Journal Volume: 664; Journal ID: ISSN 0039-6028
Publisher:
Elsevier
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; perovskite; strontium dopant; LMO; LSMO; VASP; DFT; revPBE; Bader charges

Citation Formats

Beste, Ariana. Methanol adsorption and dissociation on LaMnO3 and Sr doped LaMnO3 (001) surfaces. United States: N. p., 2017. 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. Tue . "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}
}

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