2-09　Znドープ炭素質物質上における塩化水素の吸着安定性に関する量子化学的研究

抄録

It has been reported that HCl can adsorb on Zn-doped O₂ activated carbon (AC) at 100 and 300°C. However, the effect of metals on the adsorption capability of AC and the mechanism of the adsorption stability of HCl have not yet been clarified. In this study, we used molecular orbital (RHF/6-31G*) calculations for three carbon active site models (Armchair, Zigzag, and Tip types) to investigate the effect of Zn doping on HCl adsorption via the estimation of the electronic states. As a result, the molecular models of the carbon materials with and without Zn doping showed that the presence of Zn increased the number of active sites available for the chemical adsorption of HCl molecules. Furthermore, it was confirmed that there was a good correlation between the calculation and the experimental results.