Abstract
AbstractSolvent interactions with adsorbed moieties involved in surface reactions are often believed to be similar for different metal surfaces. However, solvents alter the electronic structures of surface atoms, which in turn affects their interaction with adsorbed moieties. To reveal the importance of metal identity on aqueous solvent effects in heterogeneous catalysis, we studied solvent effects on the activation free energies of the O–H and C–H bond cleavages of ethylene glycol over the (111) facet of six transition metals (Ni, Pd, Pt, Cu, Ag, Au) using an explicit solvation approach based on a hybrid quantum mechanical/molecular mechanical (QM/MM) description of the potential energy surface. A significant metal dependence on aqueous solvation effects was observed that suggests solvation effects must be studied in detail for every reaction system. The main reason for this dependence could be traced back to a different amount of charge-transfer between the adsorbed moieties and metals in the reactant and transition states for the different metal surfaces.
Funder
U.S. Department of Energy
Publisher
Springer Science and Business Media LLC
Subject
Materials Chemistry,Biochemistry,Environmental Chemistry,General Chemistry
Reference121 articles.
1. Verdasco, G., Martin, M. A., Delcastillo, B., Lopezalvarado, P. & Menendez, J. C. Solvent effects on the fluorescent emission of some new benzimidazole derivatives. Analytica Chim. Acta 303, 73–78 (1995).
2. Fung, H. L. & Nealon, T. Solvent effects on comparative dissolution of pharmaceutical solvates. Chem. Pharm. Bull. 22, 454–458 (1974).
3. Jenke, D., Odufu, A. & Poss, M. The effect of solvent polarity on the accumulation of leachables from pharmaceutical product containers. Eur. J. Pharm. Sci. 27, 133–142 (2006).
4. Patil S., Patil S. & Navale S. Effect of Solvent and Crystallization Method on Physicochemical Properties of Aceclofenac and Fenofibrate. Br. J. Pharm. Res. 12, 1–8 (2016).
5. Beilin, E., Baker, L. J., Aikins, J. & Baryla, N. E. Effect of incomplete removal of the tert-butoxycarbonyl protecting group during synthesis of a pharmaceutical drug substance on the residual solvent analysis. J. Pharm. Biomed. Anal. 52, 316–319 (2010).
Cited by
15 articles.
订阅此论文施引文献
订阅此论文施引文献,注册后可以免费订阅5篇论文的施引文献,订阅后可以查看论文全部施引文献