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• W2017950636 abstract "Hydrogen adsorption in various nanosystems is one of the well studied topics of interest, due to its significance for the automobile applications. Scientists are considering novel nanostructures to enhance the storage capacity of hydrogen through various mechanisms and adsorption is one of the important process for this purpose. Here, we are interested in the structural aspects of some of emerging and promising nanostructures like carbon nanotube (CNT), zinc oxide nanotube (ZnONT) and silicon carbide nanotube (SiCNT) for hydrogen adsorption and storage. A set of three nanotubes for the above materials are considered and each type consists of three tubes of same diameter but different chirality. Density functional theory (DFT) based calculations are performed in both defected and defect free tubes for complete analysis. We could observe a strong role of defect in SiC and CNT but less effect in ZnO for the hydrogen adsorption phenomena. We could observe the two fold binding energy in defected armchair SiC and chiral CNT than defect free materials. A considerable change in HOMO-LUMO band gap (Eg) is observed in three nanotubes." @default.
• W2017950636 created "2016-06-24" @default.
• W2017950636 creator A5023968089 @default.
• W2017950636 creator A5088722132 @default.
• W2017950636 date "2015-01-01" @default.
• W2017950636 modified "2023-10-01" @default.
• W2017950636 title "Effect of structural defects on the hydrogen adsorption in promising nanostructures" @default.
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• W2017950636 doi "https://doi.org/10.1016/j.commatsci.2014.09.017" @default.
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