Selective Dissociation of Benzoic Acid on Carbonate Surfaces: A Density Functional Theory Perspective

Filipe Camargo Dalmatti Alves Lima,Raphael da Silva Alvim,Caetano Rodrigues Miranda

Applied Surface Science（2020）

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摘要

•Benzoic acid (BA) has similar adsorption energy on both carbonate surfaces.•The hydroxyl group is less available when BA is adsorbed on calcite.•The kinetic barrier of benzoate formation on dolomite may be overcome.•The calcite and dolomite mixture could favor the BA dissociative adsorption.

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关键词

DFT,Benzoic Acid,Benzoate,Dissociative Adsorption,Carbonate Surfaces

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