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| Absorption of chlorinating agents and C on SiO2(101) surface based on the first principles calculation |
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Received:November 07, 2022
Revised:November 07, 2022
Accepted:November 08, 2022
Published Online:April 21, 2023
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| DOI： |
| KeyWord:SiO2, carbochlorination, absorption, first;principle calculation, β-SiO2(101) |
| Author | Institution |
| CHEN Siming |
National Engineering Research Center of green recycling for strategic metal resources,Institute of Process Engineering,Chinese Academy of Sciences;China;School of Chemical Engineering,University of Chinese Academy of Sciences;China;Qinghai Salt Lake Industry Co Ltd;China |
| DUAN Dongping |
National Engineering Research Center of green recycling for strategic metal resources,Institute of Process Engineering,Chinese Academy of Sciences |
| LI Yanjiang |
National Engineering Research Center of green recycling for strategic metal resources,Institute of Process Engineering,Chinese Academy of Sciences |
| LIU Yan |
National Engineering Research Center of green recycling for strategic metal resources,Institute of Process Engineering,Chinese Academy of Sciences |
| HU Kai |
National Engineering Research Center of green recycling for strategic metal resources,Institute of Process Engineering,Chinese Academy of Sciences |
| ZHOU E |
National Engineering Research Center of green recycling for strategic metal resources,Institute of Process Engineering,Chinese Academy of Sciences |
| DONG Changji |
Qinghai Salt Lake Industry Co Ltd |
| LI Pengye |
Qinghai Salt Lake Industry Co Ltd |
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| Abstract: |
| The extraction of valuable elements from fly ash is an effective way to realize the high valuably utilization of fly ash. Increasing attention has been paid to the chlorination method due to its high reaction rate, simply products separation operation and high reducing quantity of residue. However, SiO2, that has a smaller chlorination rate than other oxides in fly ash, has a large mass in fly ash. It is affects the chlorination ratio of fly ash in treatment. In this study, the cooperative adsorption behavior of chlorinating agents, including Cl, Cl2 and COCl molecule and C on β-SiO2(101) surface are evaluated, based on the first principle. The results show that Cl and COCl can chemically absorbing on the β-SiO2(101) surface in the absence of C, while the absorption behavior of Cl2 on the β-SiO2(101) surface is related on its adsorption manner. The results of the adsorption energy reveal that the chemical adsorbing trend of the chlorinating agents in the absence of C on the β-SiO2(101) surface is Cl > COCl > Cl2. The absorption energy of Cl on the β-SiO2(101) surface is -4.80 eV. The cooperative absorption behaviors of chlorinating agents and C on the β-SiO2(101) surface are also discussed. It reveals that the cooperative absorption behaviors is not only related to the adsorbing manner of chlorinating agents, but also related to the C atom absorption site on the β-SiO2(101) surface. In general, the cooperative absorption energy of chlorinating agents and C on the β-SiO2(101) surface is Cl > COCl > Cl2. The cooperative absorption has a minimum value, -9.74 eV, when Cl absorbs on β-SiO2(101) surface and C atom absorbs at OA atom. The analysis of electron distribution and density of states demonstrate that the electron it is conducive to the electron transfer from β-SiO2(101) surface to Cl atom when Cl and C cooperative absorb on the surface. In the meanwhile, the absorption behavior will lead to the decrease of β-SiO2(101) surface stability, which is conducive to the subsequent dissociation of adsorption structure or the adsorption of chlorination agent. |
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