- Adsorption characteristics, based on the GAB model wereanalyzed and the monolayer moisture content and adsorption energy were obtained.
- The results indicate that the adsorption energy of PAN-ACF,which is catalytic treated by sulfuric ac...
- Optimized structure , atomic net charge , adsorption energy and frontier orbital energy of C 3H 6/ C 3H 8 and AgCl / CuCl are calculated by ZINDO/1 and ab initio/STO-6G*.
用ZINDO/ 1和abinitio/STO -6G 方法 ,对C3H6 、C3H8与AgCl、CuCl间的吸附态优化构型、原子净电荷、吸附能、前沿轨道能量作了计算。
- The adsorption energy of H~+ on different coal surface, along with correlated chemical bond length, order, and net charge distribution were obtained by means of ZINDO quantum chemical calculation of model compounds.
- Adsorption energy calculations indicated that the stability sequence of adsorption modes was in the order of double-edge(DE)>double-corner (DC)>single-edge-B (SE-B)> single-edge-A (SE-A).