Al-doped graphene as a new nanostructure adsorbent for some halomethane compounds: DFT calculations

作者：Rad Ali Shokuhi^*

来源：Surface Science, 2016, 645: 6-12.

DOI：10.1016/j.susc.2015.10.036

• Trichloromethane
• Dichloromethane
• Difluoromethane
• Al-doped graphene
• DFT
• Nanostructure adsorbent

We have studied the electronic structure and property of pristine as well as Al-doped graphene sheets towards adsorption of some halomethane compounds (trichloromethane, dichloromethane, and difluoromethane) using density functional theory (DFhsT) calculations. The adsorption energies have been calculated for each adsorbed-adsorbent system. Based on our results, compared to pristine graphene, the Al-doped graphene causes significant adsorption energy, higher charge transferring, and smaller bond distances to halomethane compounds. Our calculated adsorption energies of trichloromethane, dichloromethane, and difluoromethane on Al-doped graphene were 54.1, 683, and 123.2 kJ mol(-1), respectively, which are categorized in the chemisorption region while the adsorption of these molecules on pristine graphene release insignificant energies which correspond to very weak adsorption on it. Furthermore, we used charge transfer analysis to search the amount of electron allocation. Orbital analysis including the density of states (DOS) was done to find the possible orbital hybridization between adsorbates and two graphene sheets. These results imply the suitability of Al-doped graphene as a good adsorbent/sensor for halomethane compounds.

• 出版日期2016-3