Description of Si and Al Release from Aluminosilicate in the Acidic Condition Using Density Functional Theory: Protonated Terminal Oxygen

Chen-Yang Zhang, Ya-Ling Yu, Huan Yang, Li-Ming Wang, Ming-Feng Zhong, Shao-Min Lin (), Zhi-Jie Zhang (), Yun-Ying Wu, Yang Liu and Wei Xu
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Chen-Yang Zhang: School of Materials Science and Engineering, Hanshan Normal University, Chaozhou 521041, China
Ya-Ling Yu: School of Materials Science and Engineering, Hanshan Normal University, Chaozhou 521041, China
Huan Yang: School of Materials Science and Engineering, Hanshan Normal University, Chaozhou 521041, China
Li-Ming Wang: School of Materials Science and Engineering, South China University of Technology, Guangzhou 510641, China
Ming-Feng Zhong: School of Materials Science and Engineering, South China University of Technology, Guangzhou 510641, China
Shao-Min Lin: School of Materials Science and Engineering, Hanshan Normal University, Chaozhou 521041, China
Zhi-Jie Zhang: School of Materials Science and Engineering, South China University of Technology, Guangzhou 510641, China
Yun-Ying Wu: Guangdong Chaoshan Institute of Higher Education and Technology, Chaozhou 521041, China
Yang Liu: ChaoZhou Three-Circle (Group) Co., Ltd., Chaozhou 515646, China
Wei Xu: School of Materials Science and Engineering, South China University of Technology, Guangzhou 510641, China

Sustainability, 2022, vol. 14, issue 21, 1-10

Abstract: The molecular clusters ((HO) 3 Si-O-Si(OH) 3 and (HO) 3 Al-O-Si(OH) 3 ) representative of aluminosilicate mineral surface were employed to study the dissolution of aluminosilicate in acidic condition via density functional theory (DFT) with the M06-2X+G(d,p) methodology. The surface termination sites (Si and Al) were both tetra-coordinated and the terminal oxygen was protonated in an acidic condition. In the dissolution reaction, the calculated barrier height of the six-membered ring transition state complex containing two water molecules was predicted to be 76.13 kJ/mol, lower than that of the four-membered ring transition state complex containing one water molecule. The barrier height of the reaction decreased to 6.17 kJ/mol and was 91.90% lower than that for the Si ter -O-Si without protonation. In addition, the calculated barrier heights for Al-terminated sites were predicted to be 22.23 kJ/mol, lower than those for the Si-terminated sites, suggesting that breaking the Al-O bond is easier than the Si-O bond in the aluminosilicate mineral surface. With the fracture of Si-O and Al-O bonds, the Si and Al release from the aluminosilicate. The results indicate that the acidic condition facilitates the release of Si and Al from the aluminosilicate, and the concentration of Al leaching from the aluminosilicate is higher than the Si.

Keywords: aluminosilicate mineral; dissolution; protonated terminal oxygen; DFT (search for similar items in EconPapers)
JEL-codes: O13 Q Q0 Q2 Q3 Q5 Q56 (search for similar items in EconPapers)
Date: 2022
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