Climatic changes are reaching alarming levels globally, seriously impacting the
environment. To address this environmental crisis and achieve carbon neutrality …

Fossil fuels, which are extremely harmful to the environment and not renewable,
predominantly serve the majority of the world's energy needs. Currently, hydrogen is …

In this study, we employ density functional theory calculations to investigate the properties of
finite single walled TiO 2 finite nanotubes (TiO 2 NTs). The constructed nanotubes …

Abstract In this study, Density Functional Theory (DFT) simulation method was applied to
show that hydrogen-storage properties of Zeolite Templated Carbon (ZTC) can be enhanced …

In this article, two-dimensional polyaramid (2dpa) is explored as a hydrogen storage
medium using density functional theory simulations. Since the pristine 2dpa has less …

Adamantane and its derivatives are designed and analyzed for their hydrogen storage
properties after scandium substitution using density functional theory approach. A total of …

This study takes a unique approach by simulating the hydrogen storage properties of a
carbyne C8-ring molecule decorated with lithium atoms on its outer surface. The simulations …

This study aims to show an improvement in hydrogen storage on Zeolite Templated Carbon
(ZTC) when it is activated. Now the activation of ZTC comes by using either Zinc dichloride …