Esrafili Mehdi D, Dinparast Leila
Laboratory of Theoretical Chemistry, Department of Chemistry, University of Maragheh, Maragheh, Iran.
Biotechnology Research Center, Tabriz University of Medical Sciences, Tabriz, Iran.
J Mol Graph Model. 2018 Mar;80:25-31. doi: 10.1016/j.jmgm.2017.12.025. Epub 2018 Jan 2.
Density functional theory (DFT) calculations are performed to study the adsorption behavior of formaldehyde and methanol on the pristine as well as Al- or Si-decorated graphene oxide (GO). The most stable adsorption configurations, adsorption energies, binding distances and net charge transfers are obtained to understand the impacts of the these molecules on the electronic properties of the pristine or metal-decorated GO surface. The pristine GO exhibits a low sensitivity to both formaldehyde and methanol molecules. However, it is found that the decoration of GO with a Al or Si atom enhances its tendency to adsorb both the above gas molecules. Compared to formaldehyde, methanol is found to have a larger adsorption energy over the decorated GOs, due to the more favorable orbital interaction as well as electrostatic attraction in the resulted complexes. The amounts of charge transfer upon adsorption of formaldehyde and methanol over the Al-decorated GO are larger than those of over the Si-decorated one. Therefore, as a result of interaction with CHO and CHOH, the electronic properties of the Al-decorated GO change significantly.
进行密度泛函理论（DFT）计算以研究甲醛和甲醇在原始以及铝或硅修饰的氧化石墨烯（GO）上的吸附行为。获得了最稳定的吸附构型、吸附能、结合距离和净电荷转移，以了解这些分子对原始或金属修饰的GO表面电子性质的影响。原始的GO对甲醛和甲醇分子均表现出较低的敏感性。然而，发现用铝或硅原子修饰GO会增强其吸附上述两种气体分子的倾向。与甲醛相比，由于在所得配合物中更有利的轨道相互作用以及静电吸引，甲醇在修饰的GO上具有更大的吸附能。甲醛和甲醇吸附在铝修饰的GO上时的电荷转移量大于吸附在硅修饰的GO上时的电荷转移量。因此，由于与CHO和CHOH的相互作用，铝修饰的GO的电子性质发生了显著变化。
