FIRST PRINCIPLES STUDY OF HCN ADSORPTION ON GRAPHENE DOPED WITH 5D TRANSITION METAL

Hai-Kuan Dong, Yong-Ping Wang and Li Bin Shi ()
Additional contact information
Hai-Kuan Dong: School of Mathematics and Physics, Bohai University, Liaoning Jinzhou 121013, P. R. China
Yong-Ping Wang: School of Mathematics and Physics, Bohai University, Liaoning Jinzhou 121013, P. R. China
Li Bin Shi: School of Mathematics and Physics, Bohai University, Liaoning Jinzhou 121013, P. R. China

Surface Review and Letters (SRL), 2016, vol. 23, issue 01, 1-9

Abstract: Hydrogen cyanide (HCN) adsorption on graphene doped with 5d transition metal (TM) is investigated by the first principles based on density functional theory. It is observed that Hg atom cannot be doped into graphene due to saturated valence electron configurations of 5d106s2. Three kinds of HCN adsorption configurations are investigated, in which H, C and N in HCN are close to the adsorption site, respectively. The most stable adsorption configuration is obtained by total energy optimization. HCN adsorption can be studied by adsorption energy and electron density difference. HCN can only be physisorbed on Ir, Pt and Au-doped graphenes, while chemisorption is observed for Lu, Hf, Ta, W, Re and Os-doped graphenes. The band structure is calculated by B3LYP and Generalized gradient approximation (GGA) functionals. It is observed from B3LYP method that the conductivity of Lu, Hf, Re and Os-doped graphenes does not obviously change before and after HCN adsorption. Ta and W-doped graphenes change from semiconductor to metal after adsorption of HCN molecule. The results indicate that Ta and W-doped graphenes may be a promising sensor for detecting HCN. This study provides a useful basis for understanding of a wide variety of physical properties on graphene.

Keywords: First principles; graphene; HCN; adsorption (search for similar items in EconPapers)
Date: 2016
References: View complete reference list from CitEc
Citations:

Downloads: (external link)
http://www.worldscientific.com/doi/abs/10.1142/S0218625X1550095X
Access to full text is restricted to subscribers

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:wsi:srlxxx:v:23:y:2016:i:01:n:s0218625x1550095x

Ordering information: This journal article can be ordered from

DOI: 10.1142/S0218625X1550095X

Access Statistics for this article

Surface Review and Letters (SRL) is currently edited by S Y Tong

More articles in Surface Review and Letters (SRL) from World Scientific Publishing Co. Pte. Ltd.
Bibliographic data for series maintained by Tai Tone Lim ().