Quantum chemical simulation of silica surface protolytic equilibrium
Keywords:
quantum chemistry, density functional theory method, silica surface, protolytic equilibrium, dissociation constantAbstract
A quantum chemical analysis of silicic acid oligomers structure has been carried out by density functional theory method with use of extended basis set (6-31++G(d,p)). Dissociation constants of hydroxyl groups have been calculated for molecules containing from one to eight silicon-oxygen tetrahedra. The stepwise increase in their number in oligomers has been found to result in a decrease in the constant value for silanol group deprotonation.References
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