BARC/PUB/2016/0805

 
 

Catalytic behavior of 'Pt-atomic chain encapsulated gold nanotube': A density functional study

 
     
 
Author(s)

Nigam, S.; Majumder, C.
(ChD)

Source

AIP Conference Proceedings, 2016. Vol. 1731: pp. 140013.1-140013.3

ABSTRACT

With an aim to design novel material and explore its catalytic performance towards CO oxidation, Pt atomic chain was introduced inside gold nanotube (Au-NT). Theoretical calculations at the level of first principles formalism was carried out to investigate the atomic and electronic properties of the composite. Geometrically Pt atoms prefer to align in zig-zag fashion. Significant electronic charge transfer from inside Pt atoms to the outer wall Au atoms is observed. Interaction of O2 with Au-NT wall follows by injection of additional electronic charge in the anti-bonding orbital of oxygen molecule leading to activation of the O-O bond. Further interaction of CO molecule with the activated oxygen molecule leads to spontaneous oxidation reaction and formation of CO2.

 
 
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