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Importance of Van der Waals Interactions in Hydrogen Adsorption on a Silicon-carbide Nanotube Revisited with vdW-DFT and Quantum Monte Carlo

Journal Article · · ACS Omega
 [1];  [2];  [2];  [1];  [1]
  1. Japan Advanced Institute of Science and Technology (JAIST), Nomi (Japan)
  2. Argonne National Lab. (ANL), Argonne, IL (United States)
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Density functional theory (DFT) is a valuable tool for calculating adsorption energies toward designing materials for hydrogen storage. However, dispersion forces being absent from the local/semi-local theory, it remains unclear as to how the consideration of van der Waals (vdW) interactions affects such calculations. For the first time, we applied diffusion Monte Carlo (DMC) to evaluate the adsorption characteristics of a hydrogen molecule on a (5,5) armchair silicon-carbide nanotube (H2-SiCNT). Within the DFT framework, we benchmarked various exchange-correlation functionals, including those recently developed for treating dispersion or vdW interactions. We found that the vdW-corrected DFT methods agree well with DMC, whereas the local (semilocal) functional significantly over (under)-binds. Furthermore, we fully optimized the H2-SiCNT geometry within the DFT framework and investigated the correlation between the structure and charge density. The vdW contribution to the adsorption was found to be non-negligible at similar to 1 kcal/mol per hydrogen molecule, which amounts to 9-29% of the ideal adsorption energy required for hydrogen storage applications.
Research Organization:
Argonne National Laboratory (ANL), Argonne, IL (United States)
Sponsoring Organization:
Air Force Office of Scientific Research (AFOSR); Japan Society for the Promotion of Science (JSPS); USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division
Grant/Contract Number:
AC02-06CH11357
OSTI ID:
1844547
Journal Information:
ACS Omega, Journal Name: ACS Omega Journal Issue: 38 Vol. 6; ISSN 2470-1343
Publisher:
American Chemical Society (ACS)Copyright Statement
Country of Publication:
United States
Language:
English

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY