First principles study of the physisorption of hydrogen molecule on graphene and carbon nanotube surfaces adhered by Pt atom

Adsorptions of hydrogen, oxygen and carbon monoxide molecules on surfaces of single wall carbon nanotubes (SWNTs) and graphene adhered by a Pt atom have been investigated by density functional theory calculation (DFT). Our calculations show that the Pt adatom significantly promotes the physisorption of hydrogen in a region around it with radius of about 5 . The physisorption configuration in which oxygen molecule aligned parallelly to the surfaces of SWNTs and graphene are most preferred. In contrast, both of the physisorption configurations in which CO molecule aligned parallelly and perpendicularly with the carbon end towards the graphene and SWNTs surfaces were preferred. The obtained results suggested that the modification of the electronic structure by adhesion of Pt atom on surfaces of the support materials can modify their physisorption properties of gas molecules.

Title: 

First principles study of the physisorption of hydrogen molecule on graphene and carbon nanotube surfaces adhered by Pt atom
Authors: Lam, Pham Tien
Phan Viet, Dung
Ayumu, Sugiyama
Duc, Nguyen Dinh
Chi, Dam Hieu
Fujiwara, Akihiko
Keywords: Carbon nanotube
Catalysts
Fuel cell
DFT
Issue Date: 2010
Publisher: H. : ĐHQGHN
Abstract: Adsorptions of hydrogen, oxygen and carbon monoxide molecules on surfaces of single wall carbon nanotubes (SWNTs) and graphene adhered by a Pt atom have been investigated by density functional theory calculation (DFT). Our calculations show that the Pt adatom significantly promotes the physisorption of hydrogen in a region around it with radius of about 5 . The physisorption configuration in which oxygen molecule aligned parallelly to the surfaces of SWNTs and graphene are most preferred. In contrast, both of the physisorption configurations in which CO molecule aligned parallelly and perpendicularly with the carbon end towards the graphene and SWNTs surfaces were preferred. The obtained results suggested that the modification of the electronic structure by adhesion of Pt atom on surfaces of the support materials can modify their physisorption properties of gas molecules. © 2010 Elsevier B.V. All rights reserved.
Description: Computational Materials Science Volume 49, Issue 1 SUPPL., 2010, Pages S15-S20
URI: http://repository.vnu.edu.vn/handle/VNU_123/30544
ISSN: 09270256
Appears in Collections:Bài báo của ĐHQGHN trong Scopus


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