Adsorption of benzyl alcohol and 1-phenylethanol on graphitized thermal carbon black

作者：Varfolomeeva V V^*; Terent'ev A V

来源：Russian Journal of Physical Chemistry, 2010, 84(9): 1592-1597.

DOI：10.1134/S0036024410090268

The adsorption of benzyl alcohol and 1-phenylethanol on graphitized thermal carbon black at 300 K is investigated. Thermodynamic characteristics of the adsorption of conformers stable in the gas phase and in the adsorbed state are determined by a molecular statistics method. The geometry of the molecules is optimized using the MP2 and B3LYP methods with a 6-311++G(d,p) basis set. Using the PBE0/6-31G(d) method, it is established that, in the adsorption of benzyl alcohol, two types of interactions, CHaEuro broken vertical bar O and OHaEuro broken vertical bar pi(GTCB), occur. It is shown that, in 1-phenylethanol, intramolecular interactions are maintained.

• 出版日期2010-9