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Carbon monoxide adsorption on cooper doped graphene systems: a DFT study

JIA HONG ZHENG1,2,* , SHI FENG NIU3, JIAN SHE LIAN4

Affiliation

  1. School of Materials Science and Engineering, Chang’an University, Xi’an 710064, shaanxi, P. R. China
  2. Key Laboratory of Preparation and Applications of Environmental Friendly Materials of the Ministry of Education, Jilin Normal University, Siping 136000, Jilin Province, P. R. China
  3. Key laboratory automotive transportaion safety technology ministry of communication,chang’an university, xi’an, 710064, shaanxi, P. R. China
  4. Key Lab of Automobile Materials, Ministry of Education, College of Materials Science and Engineering, Jilin University, Nanling Campus, Changchun, 130025, P. R. China

Abstract

The adsorptions of CO on graphene and Cooper (Cu-) doped graphene sysyem are investigated using density functional theory calculation. The optimal adsorption position of CO molecule on graphene surface is determined and the adsorption energies are calculated. CO adsorped on the intrinsic grapheme system is weak physisorption. However, Cu-doped graphene system has strong chemisorption on CO molecule by forming a Cu-CO bond. Meanwhile, the partial densities of state (PDOS) show the orbital hybridizations between CO and Cu-doped grapheme. The adsorbption of CO molecule on Cu doped graphene enhances the DOS intensity near Fermi level, which implies the increase of electrical conductivity in Cu doped graphene. Therefore, Cu doped graphene is expected to be a novel chemical sensor for CO gas..

Keywords

Cu doped grapheme, CO molecule, Electronic conductance, First principle study.

Citation

JIA HONG ZHENG, SHI FENG NIU, JIAN SHE LIAN, Carbon monoxide adsorption on cooper doped graphene systems: a DFT study, Optoelectronics and Advanced Materials - Rapid Communications, 8, 11-12, November-December 2014, pp.1044-1049 (2014).

Submitted at: April 10, 2014

Accepted at: Nov. 13, 2014