Journal
SURFACE SCIENCE
Volume 617, Issue -, Pages 131-135Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.susc.2013.07.018
Keywords
Graphene; Molecular hydrogen; Non-equilibrium thermodynamics; Adsorption; Orthohydrogen; Para-hydrogen
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Funding
- National Basic Research Program of China [2013CB933601]
- National Natural Science Foundation of China [11274393, 11104358]
- high-performance grid computing platform of Sun Yat-sen University
- Guangdong Province Key Laboratory of Computational Science
- Guangdong Province Computational Science Innovative Research Team
- NSERC
- Office of Naval Research, Washington DC, USA
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We apply non-equilibrium thermodynamics to describe the adsorption and desorption of molecular hydrogen on graphene. Lateral interactions, precursor states in both adsorption and desorption, and limited dimer conversion are important to explain semi-quantitatively the main features of temperature-programmed desorption spectra. All energy and vibrational parameters are taken from density functional calculations. Deficiencies in previous attempts are discussed. We also point out the need for a multi-dimensional dynamic theory. (C) 2013 Elsevier B.V. All rights reserved.
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