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Journal of Engineering and Applied Sciences

DFT Investigation of CH2O Adsorption on Pristine and Doped Graphene
Mohsin M. Meteab and Abbas H. Abo Nasriya

Abstract: The sensitivity of Pristine Graphene (PG), Boron-doped graphen (B-doped graphene), Nitrogen-doped graphene (N-doped graphene) and Sluminum-doped graphene (Al-doped graphene) for one atom toward gas molecule CH2O by using Gaussian 09 program which applies the Density Functional Theory (DFT) with (P3LPY) functional and 6-31G basis set. The results show that the adsorptions of CH2O on B-doped graphene (on atom and center ring) are weak physisorption with an adsorption Energy (Ead) ( 0.273) (0.315)center ring ) eV, otherwise ad center ring doped graphene for this atom could be a good sensor for this gas CH2O. For except the adsorption of CH2O on PG, N-doped graphene and Al-doped graphene on the (atom and center ring) are a strong chemisorption in this case, could catalyst or activate, suggesting the possibility of as a metal-free catalyst.

How to cite this article
Mohsin M. Meteab and Abbas H. Abo Nasriya, 2018. DFT Investigation of CH2O Adsorption on Pristine and Doped Graphene. Journal of Engineering and Applied Sciences, 13: 10956-10961.

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