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Title: Diffusion Monte Carlo study of O 2 adsorption on single layer graphene

Abstract

Diffusion Monte Carlo (DMC) calculations were performed for an accurate description of the nature of the O2 adsorption on single layer graphene. We investigated the stable orientation of O2 at a specific adsorption site as well as its equilibrium adsorption energy. At equilibrium adsorption distances, an O2 molecule was found to prefer a horizontal orientation, where the O-O bond is parallel to the graphene surface, to the vertical orientation. However, the vertical orientation is favored at O2-graphene distances shorter than the equilibrium distance, which could be understood by the steric repulsion between O and C atoms. Contrary to previous DFT calculations, our DMC calculations show that the midpoint of a C-C bond (a bridge site) is energetically preferred for the O2 adsorption to a center of a hexagonal ring (a hollow site). The lowest DMC adsorption energy was found at an intermediate point between a hollow site and a bridge site, where the O2 adsorption energy was estimated to be-0.142(4) eV, which is in very good agreement with the recently reported experimental value. Finally, we have found that O2 is very diffusive on the surface of graphene with the diffusion barrier along a bridge-hollow-bridge path being as small as ~11more » meV.« less

Authors:
ORCiD logo [1];  [1];  [1];  [2]
  1. Argonne National Lab. (ANL), Lemont, IL (United States)
  2. Konkuk Univ., Seoul (Korea)
Publication Date:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division; National Research Foundation of Korea (NRF); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR)
OSTI Identifier:
1559558
Alternate Identifier(s):
OSTI ID: 1558737; OSTI ID: 1559736
Grant/Contract Number:  
AC02-06CH11357; AC05-00OR22725
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 100; Journal Issue: 7; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS

Citation Formats

Shin, Hyeondeok, Luo, Ye, Benali, Anouar, and Kwon, Yongkyung. Diffusion Monte Carlo study of O2 adsorption on single layer graphene. United States: N. p., 2019. Web. https://doi.org/10.1103/PhysRevB.100.075430.
Shin, Hyeondeok, Luo, Ye, Benali, Anouar, & Kwon, Yongkyung. Diffusion Monte Carlo study of O2 adsorption on single layer graphene. United States. https://doi.org/10.1103/PhysRevB.100.075430
Shin, Hyeondeok, Luo, Ye, Benali, Anouar, and Kwon, Yongkyung. Fri . "Diffusion Monte Carlo study of O2 adsorption on single layer graphene". United States. https://doi.org/10.1103/PhysRevB.100.075430. https://www.osti.gov/servlets/purl/1559558.
@article{osti_1559558,
title = {Diffusion Monte Carlo study of O2 adsorption on single layer graphene},
author = {Shin, Hyeondeok and Luo, Ye and Benali, Anouar and Kwon, Yongkyung},
abstractNote = {Diffusion Monte Carlo (DMC) calculations were performed for an accurate description of the nature of the O2 adsorption on single layer graphene. We investigated the stable orientation of O2 at a specific adsorption site as well as its equilibrium adsorption energy. At equilibrium adsorption distances, an O2 molecule was found to prefer a horizontal orientation, where the O-O bond is parallel to the graphene surface, to the vertical orientation. However, the vertical orientation is favored at O2-graphene distances shorter than the equilibrium distance, which could be understood by the steric repulsion between O and C atoms. Contrary to previous DFT calculations, our DMC calculations show that the midpoint of a C-C bond (a bridge site) is energetically preferred for the O2 adsorption to a center of a hexagonal ring (a hollow site). The lowest DMC adsorption energy was found at an intermediate point between a hollow site and a bridge site, where the O2 adsorption energy was estimated to be-0.142(4) eV, which is in very good agreement with the recently reported experimental value. Finally, we have found that O2 is very diffusive on the surface of graphene with the diffusion barrier along a bridge-hollow-bridge path being as small as ~11 meV.},
doi = {10.1103/PhysRevB.100.075430},
journal = {Physical Review B},
number = 7,
volume = 100,
place = {United States},
year = {2019},
month = {8}
}

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