Name : [in Japanese]
Location : [in Japanese]
Date : October 20, 2022 - October 21, 2022
Pages 54-55
It is reported that HCl was adsorbed on Ca-doped O2 activated carbon (AC) at 100 and 300°C. However, the influence of metals on the adsorption capacity of AC and the adsorption stabilization mechanism of HCl have not yet been clarified. In this study, three carbon active site models (armchair, zigzag and tip sites) with two or four active sites were used for molecular orbital (RHF/STO-3G) calculations. As a result, the molecular models of the Ca-doped carbon materials showed that the presence of Ca increased the number of active sites available for the chemical adsorption of HCl molecules. Furthermore, it was found that Ca has a great influence on the electronic state of carbon materials.
