English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Zendy Plus

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Zendy Tools

Zendy Open

We have performed a thorough computational study to assess the accuracy ofdensity functional theory (DFT) methods in describing the interactions of CO2with model alkali-earth-metal (AEM, Ca and Li) decorated carbon structures,namely anthracene (C14H10) molecules. We find that gas-adsorption energy andequilibrium structure results obtained with both standard (i.e. LDA and GGA)and hybrid (i.e. PBE0 and B3LYP) exchange-correlation functionals of DFT differsignificantly from results obtained with second-order Moller-Plessetperturbation theory (MP2), an accurate computational quantum chemistry method.The major disagreements found can be mostly rationalized in terms of electroncorrelation errors that lead to inaccurate charge transfers and electrostaticCoulomb interactions between the molecules. Interestingly, we show that whenthe concentration of AEM atoms in anthracene is tuned to resemble as closely aspossible to the electronic structure of AEM-decorated graphene, hybridexchange-correlation DFT and MP2 methods provide quantitatively similarresults. We discuss the implications of our work in modeling andcharacterization of currently sought carbon capture and sequestrationmaterials.

Accuracy of Density Functional Theory in Prediction of Carbon Dioxide Adsorbent Materials