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Title of article :
Adsorption of sulfur hexafluoride on graphene and on graphene with high titanium coverage
Author/Authors :
Carrillo، نويسنده , , I. and Ramيrez-de-Arellano، نويسنده , , J.M. and Magana، نويسنده , , L.F.، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 2014
Pages :
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Abstract :
Density functional theory and molecular dynamics were used to study the adsorption of sulfur hexafluoride (which is an environmental problem) at the atmospheric pressure, on two surfaces. One is pristine graphene, and the other is graphene modified with titanium, with high metal coverage (C2Ti). We found that on the first surface, the molecule physisorbs at 77 K, and desorbs at 420 K. On the C2Ti surface, the molecule chemisorbs and dissociates completely, at 77 K.
Keywords :
Graphene–titanium , sulfur hexafluoride , graphene
Journal title :
Computational Materials Science
Serial Year :
Link To Document :