Alkane adsorption in Na-exchanged chabazite: the influence of dispersion forces.


The importance of dispersion forces for the correct description of the adsorption of short alkanes in Na-exchanged and purely siliceous chabazite has been investigated at different levels of theory: (i) standard density-functional (DFT) calculations using the Perdew, Burke, and Ernzerhof (PBE) exchange-correlation functional in the generalized gradient… (More)
DOI: 10.1063/1.3549815

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