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| The mechanism of elemental lead (Pb0) adsorption on chlorine-embedded activated carbon |
| YU Yue-xi1, LIU Xiao-shuo2, LI Ang2, LIAO Yong-jin1, LAN Wan-li2 |
1. Electric Power Research Institute of Guangdong Power Gride Corporation, Guangzhou 510080, China;
2. School of Energy and Power Engineering, North China Electric Power University, Baoding 071003, China |
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Abstract The investigation on adsorption mechanism of chlorine-modified activated carbon on elemental lead (Pb0) was conducted by density functional method using quantum chemistry method. In this study, we explored the effect of chlorine modification on adsorption of Pb0 by activated carbon surface, and the adsorption energy, key bond length, corresponding Mayor bond order and Mulliken atomic charge of Pb0 were acquired. Full-parameter geometrical optimization and single point energy were calculated at B3LYP/def2-SVP and PWPB95/def2-TZVP level. Results showed that the chlorine modification decreased the adsorption energy of Pb0 on activated carbon by 74.034kJ/mol for armchair char but it had little influence on Pb0 adsorption for zigzag char. Therefore, the chlorine modification would overall suppress the adsorption of Pb0 on activated carbon, but the adsorption type still belongs to chemical adsorption. The result agreed with the conclusion in regards to Pb0 adsorption energy on pure activated carbon and chlorine modified activated carbon using electronic density analysis and Mayor bond order analysis respectively. In addition, Mayor bond order analysis suggested chlorine atom would affect the Pb0adsorption via affecting carbon atoms, while rather than interacting with Pb0 directly. Furthermore, the atomic charge of Pb0 is correlated positively with the adsorption energy on activated carbon, and the higher atomic charge of Pb0, the larger adsorption energy of the corresponding adsorption configuration. Additionally, we found that the introduction of Pb0 could block the adsorption of another Pb0 on chlorine-modified carbon.
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Received: 17 October 2018
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