Journal
APPLIED PHYSICS LETTERS
Volume 94, Issue 17, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.3126450
Keywords
ab initio calculations; adsorption; binding energy; graphene; hydrogen; vacancies (crystal)
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Funding
- Ministry of Science and Technology of Korea
- KISTI [KSC2007-S00-2004]
- National Research Foundation of Korea [23-2009-09-002-00] Funding Source: Korea Institute of Science & Technology Information (KISTI), National Science & Technology Information Service (NTIS)
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The dispersion of transition and alkaline-earth metals on defective graphenes is studied using first-principles calculations. The effect of vacancy defects on binding properties of metal atoms to the graphene and with hydrogen molecules is particularly investigated. It is shown that vacancy defects enhance efficiently the metal binding energy and thus its dispersion, particularly for alkaline-earth metals. Mg on vacancy defects shows a substantial increase in its binding energy and hydrogen uptake capacity. Among metals considered, Ca-vacancy complexes are found to exhibit the most favorable hydrogen adsorption characteristics in terms of the binding energy and the capacity.
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