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How strongly do hydrogen and water molecules stick to carbon nanomaterials?

Al-Hamdani, YS; Alfè, D; Michaelides, A; (2017) How strongly do hydrogen and water molecules stick to carbon nanomaterials? Journal of Chemical Physics , 146 (9) , Article 094701. 10.1063/1.4977180. Green open access

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Abstract

The interaction strength of molecular hydrogen and water to carbon nanomaterials is relevant to, among many applications, hydrogen storage, water treatment, and water flow. However, accurate interaction energies for hydrogen and water with carbon nanotubes (CNTs) remain scarce despite the importance of having reliable benchmark data to inform experiments and to validate computational models. Here, benchmark fixed-node diffusion Monte Carlo (DMC) interaction energies are provided for hydrogen and water monomers inside and outside a typical zigzag CNT. The DMC interaction energies provide valuable insight into molecular interactions with CNTs in general and are also expected to be particularly relevant to gas uptake studies on CNTs. In addition, a selection of density functional theory (DFT) exchange-correlation (xc) functionals and force field potentials that ought to be suitable for these systems is compared. An unexpected variation is found in the performance of DFT van der Waals (vdW) models in particular. An analysis of the peculiar discrepancy between different vdW models indicates that medium-range correlation (at circa 3 to 5 Å) plays a key role inside CNTs and is poorly predicted by some vdW models. Using accurate reference information, this work reveals which xc functionals and force fields perform well for molecules interacting with CNTs. The findings will be valuable to future work on these and related systems that involve molecules interacting with low-dimensional systems.

Type: Article
Title: How strongly do hydrogen and water molecules stick to carbon nanomaterials?
Open access status: An open access version is available from UCL Discovery
DOI: 10.1063/1.4977180
Publisher version: http://dx.doi.org/10.1063/1.4977180
Language: English
Additional information: Published by AIP Publishing. This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. The following article appeared in Al-Hamdani, YS; Alfè, D; Michaelides, A; (2017) How strongly do hydrogen and water molecules stick to carbon nanomaterials? Journal of Chemical Physics , 146 (9) , Article 094701 and may be found at http://dx.doi.org/10.1063/1.4977180
UCL classification: UCL
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Earth Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Physics and Astronomy
URI: https://discovery.ucl.ac.uk/id/eprint/1542039
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