Published October 30, 2014 | Version v1
Journal article Metadata-only

DFT study of adsorption and dissociation behavior of H2S on Fe-doped graphene

Creators

  • 1. Engineering Research Center of Biomass Materials, Ministry of Education, School of Materials Science and Engineering, Southwest University of Science and Technology, Sichuan 621010 (China)
  • 2. Institute of Nuclear Physics and Chemistry, China Academy of Engineering Physics, Mianyang 621900 (China)
  • 3. Key Laboratory of Advanced Technologies of Materials, Ministry of Education, School of Materials Science and Engineering, Southwest Jiaotong University, Sichuan 610031 (China)
  • 4. Centre for NanoScale Science and Engineering and Centre for Maritime Engineering, Control and Imaging, School of Computer Science, Engineering and Mathematics, Flinders University, South Australia 5042 (Australia)

Description

Highlights: • Fe-doped and Pt-doped graphene can significantly improve the interactions between H2S and graphene. • The location of S had an important role in the interactions between H2S and Fe-doped graphene. • The influence of Fe-S distance can be very weak in a certain range and H2S can be dissociated into S and H2. - Abstracts: Understanding the interaction mechanisms of hydrogen sulfide (H2S) with graphene is important in developing graphene-based sensors for gas detection and removal. In this study, the effects of doped Fe atom on interaction of H2S with graphene were investigated by density functional theory calculations. Analyses of adsorption energy, electron density difference, and density of states indicated that the doped Fe atom can significantly improve the interaction of H2S gas molecules with graphene, as well as Pt-doped graphene. The location of the sulfur atom is important in the interactions between H2S and Fe-doped graphene. The influence of the Fe-S distance can be very weak within a certain distance, as simulated in this study

Availability note (English)

Available from http://dx.doi.org/10.1016/j.apsusc.2014.08.141

Additional details

Identifiers

DOI
10.1016/j.apsusc.2014.08.141;
PII
S0169-4332(14)01919-9;

Publishing Information

Journal Title
Applied Surface Science
Journal Volume
317
Journal Page Range
p. 511-516
ISSN
0169-4332
CODEN
ASUSEE

INIS

Country of Publication
Netherlands
Country of Input or Organization
International Atomic Energy Agency (IAEA)
INIS RN
46112703
Subject category
S75: CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY;
Descriptors DEI
ADSORPTION; DENSITY FUNCTIONAL METHOD; DENSITY OF STATES; DISSOCIATION; DOPED MATERIALS; ELECTRON DENSITY; GRAPHENE; HYDROGEN SULFIDES; INTERATOMIC DISTANCES; IRON; REMOVAL; SENSORS; SULFUR
Descriptors DEC
CALCULATION METHODS; CARBON; CHALCOGENIDES; DISTANCE; ELEMENTS; HYDROGEN COMPOUNDS; MATERIALS; METALS; NONMETALS; SORPTION; SULFIDES; SULFUR COMPOUNDS; TRANSITION ELEMENTS; VARIATIONAL METHODS

Optional Information

Copyright
Copyright (c) 2014 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.