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DFT is a valuable tool for calculating adsorption energies toward designingmaterials for hydrogen storage. However, dispersion forces being absent fromthe theory, it remains unclear how the consideration of van der Waals (vdW)interactions affects such calculations. For the first time, we applieddiffusion Monte Carlo (DMC) to evaluate the adsorption characteristics of ahydrogen molecule on a (5,5) armchair silicon-carbide nanotube (H$_2$-SiCNT).Within the framework of density functional theory (DFT), we also benchmarkedvarious exchange-correlation functionals, including those recently developedfor treating dispersion or vdW interactions. We found that the vdW-correctedDFT methods agree well with DMC, whereas the local (semilocal) functionalsignificantly over (under)-binds. Furthermore, we fully optimized theH$_2$-SiCNT geometry within the DFT framework and investigated the correlationbetween structure and charge density. The vdW contribution to adsorption wasfound to be non-negligible at approximately 1 kcal/mol per hydrogen molecule,which amounts to 9-29 % of the ideal adsorption energy required for hydrogenstorage applications.

Importance of van der Waals interactions in hydrogen adsorption on a silicon-carbide nanotube revisited with vdW-DFT and quantum Monte Carlo