Hydrogen production and storage through adsorption and dissociation of HO on pristine and functionalized SWCNT: a DFT approach.

Adsorption of 1 and 2 HO molecules for hydrogen production and storage on the surface of pristine, carbamic acid and 2-amino 3-acetylpyridine functionalized SWCNTs with the dimensionality of (2, 4), (5, 5), and (6, 0) at various positions, i.e., center and edges were investigated by using computational DFT calculations. Adsorption energies and structural and electronic parameters were determined for pristine and functionalized SWCNTs with four different HO orientations. Functionalization of 2-amino 3-acetylpyridine resulted in more favorable adsorption energies for 1 and 2 HO molecules splitting as compared to spitting on pristine and carbamic acid functionalized SWCNT. Calculated adsorption constant, Kad confirmed greater binding interactions of functionalized SWCNTs with 1 and 2 HO molecules as compared to pristine SWCNT. Isosurface for the adsorption of 1 and 2 HO molecules on pristine and functionalized SWCNTs elaborated altered electrophilic and nucleophilic character. Effect of HO concentration was monitored to determine hydrogen storage capacity which was found to be 7.17 wt.% for thirty molecules. An important finding of study is production of Stone-Wales (SW) defect upon HO adsorption leading to increase in hydrogen production and its storage capacity. The functionalization of topological defected SWCNTs provides distinctive applications of CNTs for gas storage purposes.t: METHODS: In the current study, First Principal Density Functional Theory (DFT) calculations were carried which provides greater computational efficiency as compared to many traditional quantum mechanical methods. SCME: ADF (2018) modeling suite software with in framework of DFT approach using exchange correlation (XC) LDA-GGA (Generalized Gradient Approximation) with PBE (Perdew, Burke and Ernzerhof) functional and DZ (Double beta) basis set was employed to investigate structural, energetic and electronic aspects of adsorption on the surface of pristine, carbamic acid and 2-amino 3-acetly pyridine functionalized SWCNTs. (2, 4), (5, 5) and (6, 0) SWCNTs were designed using Avogadro's software and were imported to SCM: ADF graphical interface and were optimized as adsorbent. Single point energy (SPE), geometry optimization and high accuracy frequency calculations were performed to determine energetic, electronic and thermodynamic characteristics and feasibility of adsorption using XC of GGA-PBE functional & DZ basis set.