Adsorption of acetyl halide molecules on the surface of pristine and Al-doped graphene: Ab initio study

作者：Rad Ali Shokuhi^*; Kashani Omid Razaghi

来源：Applied Surface Science, 2015, 355: 233-241.

DOI：10.1016/j.apsusc.2015.07.113

• Density functional theory
• Graphene
• Al-doped graphene
• Adsorption
• Acetyl chloride

We have scrutinized the adsorption energy, electronic structure, natural bond analysis (NBO), density of state (DOS) and global indices for adsorption of acetyl chloride (AC) and acetyl fluoride (AF) on the surface of pristine graphene as well as Al-doped graphene. The adsorption energies have been calculated for the most stable configurations of the molecules on the surface of pristine and Al-doped graphene. According to the calculated parameters, there is very weak physical adsorption of AC and AF on pristine graphene while strong adsorption takes place in the case of Al-doped graphene. The charge transfer from adsorbed molecules to Al-doped graphene surface was confirmed by the natural bond orbital as well as the Mulliken population analysis while there is no charge transfer with pristine graphene. Additionally, the density of states results reveal that orbital hybridization takes place between above-mentioned molecules and Al-doped graphene sheet, whereas there is no hybridization between the molecules and the pristine graphene. Our calculated adsorption energies for the most stable position configurations of AC and AF on Al-doped graphene were -68.8 kJ mol(-1) (-52.6 kJ mol(-1) BSSE corrected energy) and -78.4 kJ mol(-1) (-64.3 kJ mol(-1) BSSE corrected energy) which are correspond to chemisorptions process respectively. These results point to the appropriateness of Al-doped graphene as a powerful adsorbent for practical applications.

• 出版日期2015-11-15