A DFT STUDY OF CO GAS ADSORPTION ON METAL DOPED GRAPHENE SHEET
Deepak Dubey, Sajeev Chacko, Mohammed Ghadiyali, Ajazul Haque, "A DFT STUDY OF CO GAS ADSORPTION ON METAL DOPED GRAPHENE SHEET", VIVA-IJRI Volume 1, Issue 2, Article 6, pp. 1-3, 2019. Published by Computer Engineering Department, VIVA Institute of Technology, Virar, India.
The interaction of Ni-doped graphene sheet with CO molecule is investigated using density functional theory simulation to analyze the reactivity of doped graphene towards CO molecule. The adsorption energy is calculated for energetically favorable adsorption of CO on doped graphene sheet. Our result indicates that the structural properties of NI-doped graphene sheet are influenced by the adsorption of CO. The electronic band structure result for CO adsorbed on the doped graphene sheet shows the significant changes in the electronic properties of Ni-doped graphene.
doped graphene, density functional theory, CO, adsorption energies, structural properties, electronic properties.
- Adsorption of CO moleule on doped graphene:A first principle study Weidong wang,Yuxian Zhang,Cuili Shen AIP advances6,025317
- DFT Based Simulation of H2S Gas Sensing Properties of DopedGraphene Seba Sara Varghese , Sundaram Swaminathan , Krishna Kumar Singh , Vikas Mittal roceedings of the 3 rd World Congress on New Technologies (NewTech'17) Rome, Italy – June 6 – 8, 2017 Paper No. ICNFA 103 ISSN: 2369-8128 DOI: 10.11159/icnfa17.103 Fig.2
- Raman spectroscopy of carbon nanotubes ,M. S. Dresselhaus, G. Dresselhaus, R. Saito, and A. Jorio, ," Physics Reports, vol. 409, pp. 47-99, 2005.
- H2S adsorption on graphene in the presence of sulfur: A density functional theory study,.O. Faye, A. Raj, V. Mittal, and A. C. Beye, " Computational Materials Science, vol. 117, pp. 110-119, 2016.
- Band gap opening of monolayer and bilayer graphene doped with aluminium, silicon, phosphorus, and sulfur," P. A. Denis Chemical Physics Letters, vol. 492, pp. 251-257, 2010.
- F. Hassani, H. Tavakol, F. Keshavarzipour, and A. Javaheri, "A simple synthesis of sulfur-doped graphene using sulfur powder by chemical vapor deposition," RSC Advances, vol. 6, pp. 27158-27163, 2016.
- Osouleddini, Noushin & F. Rastegar, Somayeh. (2018). DFT Study of the CO2 and CH4 Assisted Adsorption on the Surface of Graphene. Journal of Electron Spectroscopy and Related Phenomena. 10.1016/j.elspec.2018.11.006.
- A comparative study of mechanisms of the adsorption of CO2 confined within graphene–MoS2 nanosheets: a DFT trend study",Enujekwu, Francis M. and Ezeh, Collins I. and George, Michael W. and Xu, Mengxia and Do, Hainam and Zhang, Yue and Zhao, Haitao and Wu, Tao. Journal of nanoscale advances,10.1039
- First-principles Greeen’s-function method for surface calculations:A psedopotential localized basis set approach.Smidstrup,D.Stardi, J.wellendroff, P.A. Khomvakoy, U.G. Vej-Hansen, M-E Lee, T.Ghosh, E.Jonsson, H.Jonsson and K.stokbro,Phy.Rev. B96, 195309 (2017)