International Journal of Hydrogen Energy | VOL. 44
Read

First principle study of reversible hydrogen storage in Sc grafted Calix[4]arene and Octamethylcalix[4]arene

Publication Date Feb 1, 2019

Abstract

Abstract The use of hydrogen as a sustainable clean energy source has several benefits, such as reduction in dependency on petroleum fuel and emission of green house gases, and enhanced energy security. The H2 storage properties of Sc grafted calix[4]arene (CX) and octamethylcalix[4]arene (MCX) are investigated by using density functional theory with M06/6-311G(d,p) level of theory. It is observed that Sc strongly binds with benzene rings of CX and MCX through Dewar coordination with average Sc binding energy of 1.09 and 1.25 eV, respectively for CXSc4 and MCXSc4. Each Sc atom adsorbs 4 H2 molecules on both the Sc grafted systems and H2 molecules are bound by Kubas interaction with H2 interaction energy in the range of 0.2–0.5 eV. The calculated conceptual reactivity index shows the stability of the systems increases with number of hydrogen molecules. Hirshfeld charge analysis shows the charge transfer mechanism during H2 adsorption. Born-Oppenheimer molecular dynamics simulations of CXSc4-16H2 and MCXSc4-16H2 systems, show that these systems are stable up to 273 K and all the adsorbed H2 releases at 373 K. The hydrogen storage capacity of Sc grafted CX system is found to be 8.9 wt % and for MCX system is 9.7 wt %. The energy and storage capacity meets the US Department of Energy target, which makes them a propitious hydrogen storage material.

Concepts
Powered ByUnsilo

Department Of Energy Target
H2 Molecules
Enhanced Energy Security
Hydrogen Storage
Kubas Interaction
Emission Of Greenhouse Gases
Reduction In Dependency
H2 Adsorption
US Department
Density Functional Theory

Introducing Weekly Round-ups!Beta

Powered by R DiscoveryR Discovery

Round-ups are the summaries of handpicked papers around trending topics published every week. These would enable you to scan through a collection of papers and decide if the paper is relevant to you before actually investing time into reading it.

Climate change Research Articles published between Aug 08, 2022 to Aug 14, 2022

R DiscoveryAug 15, 2022
R DiscoveryArticles Included:  5

Introduction: There is no consensus on the policies that should be seen as implicitly pricing carbon (see World Bank (2019a) for a discussion). The OE...

Read More

Gender Equality Research Articles published between Aug 08, 2022 to Aug 14, 2022

R DiscoveryAug 15, 2022
R DiscoveryArticles Included:  4

I would like to thank Anna Khakee, Federica Zardo and Ragnar Weilandt for their very useful comments as well as the participants of the workshop of 21...

Read More

Coronavirus Pandemic

You can also read COVID related content on R COVID-19

R ProductsCOVID-19

ONE PROBLEM . ONE PURPOSE . ONE PLACE

Creating the world’s largest AI-driven & human-curated collection of research, news, expert recommendations and educational resources on COVID-19

COVID-19 Dashboard

Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on “as is” basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The Copyright Law.