Journal article

Adsorption of CO2, N2, and CH4 in Cs-exchanged chabazite: A combination of van der Waals density functional theory calculations and experiment study

J Shang, G Li, R Singh, P Xiao, D Danaci, JZ Liu, PA Webley

Journal of Chemical Physics | AIP Publishing LLC. | Published : 2014


The crucial role of dispersion force in correctly describing the adsorption of some typical small-size gas molecules (e.g., CO2, N2, and CH4) in ion-exchanged chabazites has been investigated at different levels of theory, including the standard density functional theory calculation using the Perdew, Burke, and Ernzerhof (PBE) exchange-correlation functional and van der Waals density functional theory (vdWDFT) calculations using different exchange-correlation models – vdW_DF2, optB86b, optB88, and optPBE. Our results show that the usage of different vdWDFT functionals does not significantly change the adsorption configuration or the profile of static charge rearrangement of the gas–chabazite..

View full abstract


Awarded by Australian Research Council

Funding Acknowledgements

J. Shang, P. A. Webley, and J. Z. Liu acknowledge Australian Research Council for providing the funding (Funding No. 2013000024) and acknowledge National Computational Infrastructure at Australian National University for providing the computational resource.