A 53 An investigation into adsorption of simple organic and inorganic molecules on a silica gel surface / R. F. Minibaev, N. A. Zhuravlev, A. A. Bagatur’yantz, M. V. Alfimov // Russian Physics Journal. - 2009. - Vol. 52, № 11. - P1164-1169 : il. - Bibliogr. : p. 1169 (11 ref.) Рубрики: ХИМИЧЕСКИЕ НАУКИ Кл.слова (ненормированные): СИЛИКАГЕЛИ -- ПОВЕРХНОСТИ -- АДСОРБЦИЯ Аннотация: Adsorption of simple organic and inorganic molecules on an amorphized silica gel surface is studied within the framework of density functional theory in the approximation of periodic crystalline slabs. Adsorption of water, ammonia, acetone, and ethanol molecules is examined. Most probable adsorption sites of molecules on the surface are calculated and the adsorption energies and bond lengths of molecules on the silica gel surface are estimated Полный текст |