Adsorption of nitrate on kaolinite surfaces: a theoretical study.


The interactions of HNO(3) and NO(3)(-) with kaolinite surfaces are important in the reaction of airborne clay mineral particles with atmospheric trace gases. Theoretical calculations at the B3LYP/6-311++G(d,p) level were performed on surface clusters of HNO(3) on kaolinite, on monodentate, on bidentate, and on two bridged complex structures of NO(3)(-) on… (More)
DOI: 10.1021/jp3053295


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