01803nas a2200205   4500008004100000022001400041245011200055210006900167260000900236300001600245490000700261520105300268653002601321653002301347653002201370653002001392100003001412700002601442856012901468       2022                        eng d  a0360-319900aSynergetic storage of ammonia over Al quantum dots embedded graphene sheets: a first principles perspective0 aSynergetic storage of ammonia over Al quantum dots embedded grap  cOCT   a36873-368850 v473 a<p>
	In view of the increasing energy demand and global warming, it is imperative to search for a renewable and environmental friendly fuel in lieu of non-renewable energy resources. Hydrogen stands out to be the best fuel as both, renewable and clean. Concerning the use of hydrogen as a fuel, its production as well as storage are current global challenges being worked on. In this article, a density functional theory based study is performed to identify the potential of supported Al cluster cages for ammonia storage. In this context, initially, stability of pristine and doped aluminum nanoclusters anchored on graphene sheet is evaluated following which thus supported stable nanoclusters are studied for the adsorption of NH3 to identify their storage capacity. For both, complexes and NH3 adsorbed complexes, Density of States (DOS), Charge Density Difference (CDD) and Bader charge analysis is done to understand their electronic properties.(c) 2022 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.</p>
10aAluminum nanoclusters10aDefective graphene10aEndohedral doping10aNH 3 adsorption1 aSingh, Chandrodai, Pratap1 aKrishnamurty, Sailaja  uhttps://library.ncl.res.in/content/synergetic-storage-ammonia-over-al-quantum-dots-embedded-graphene-sheets-first-principles