Preliminary results of a theoretical <i>ab initio</i> model study of adsorption on ionic crystals

Bourg, M.

doi:10.1002/qua.560260517

Cited by 2 publications

(1 citation statement)

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“…Adsorption onto ionic surfaces has been modeled using point charges for the crystal lattice (recall the ability of Gaussian to add these charges). For example, Bourg [1984] has modeled adsorption of a lithium molecule, Li2, onto The -=Si-OH+-A1 = moiety is of great importance in the hydrolysis of feldspar (see below). In addition, Table 3 shows the good agreement between the ab initio VOH H20 + H20 ==> I-I20 ß ß ß H20,…”

Section: Ab Initio Studies Of Adsorptionmentioning

confidence: 99%

Ab initio methods in mineral surface reactions

Lasaga¹

1992

Reviews of Geophysics

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The methodology of nonempirical ab initio quantum mechanical calculations is reviewed as applied to the field of mineral surface chemistry and water‐rock geochemical kinetics. The ab initio treatment of adsorption deals with the covalent forces between surface atoms and molecules either in solution or in the gas phase. This new information on the bonding of surface atoms can now extend the classical theory of adsorption. Furthermore, reactions on mineral surfaces can also be understood with the aid of ab initio results. The theory can predict reaction potential surfaces as a function of the position of various surface species. In turn, such entities as the activated complex of transition state theory and the reaction coordinate can now be described in a nonempirical way for geochemical reactions, such as the dissolution of quartz or feldspar. Other important reaction variables such as the kinetic isotope effects, the catalytic effect of pH, the catalytic or inhibitory role of dissolved ions and of organic molecules, and the effect of impurities and coordination number of the surface atoms on the water‐rock kinetics can be uniquely studied with ab initio techniques. The initial success of the ab initio approach opens up a new and powerful method of investigating surface reactions.

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Section: Ab Initio Studies Of Adsorptionmentioning

confidence: 99%