Theoretical modelling of porous silicon decorated with metal atoms for hydrogen storage

Substituted heterocycles as new candidates for liquid organic hydrogen carriers: In silico design from DFT calculations

“…In the continuing transition to use renewable energy, the intermittent energy sources (solar and wind power) will need new methods to store and transport energy in order to balance the world supply and demand [1,2]. Hydrogen is widely considered an ideal energy carrier from the sustainability point of view due to the following reasons: (i) ideally, it could be produced entirely from renewable energy sources [3,4], (ii) the hydrogen energy cycle is based on non-toxic species interconversion: water, oxygen, and hydrogen [5e7] and (iii) molecular hydrogen is the lightest molecule (molecular weight (MW) ¼ 2.016) with the highest known energy content (D r H 298:15K ¼ À241.8 kJ mol À1 , reaction 1) [2,8].…”

“…The LOHCs can be easily integrated to applications with portable power (on-board), stationary power (off-board), and energy transportation [18,21,23,24]. According to Mu ¨ller et al [25], the LOHCs must meet six ideal requirements in order to be used in the hydrogen distribution alongside the development for on-board applications [25]: (i) non-toxicity, the acceptable toxicity limit is the octane lethal dose (LD 50rat,oral ¼ 1297 mg kg À1 ) [17], (ii) easiness to handle solid or liquid with low vapor pressure (below 0.1 bar), (iii) low prices or desirably obtained from by-products or residues of industrial chemical processes (ecofriendly LOHCs) [26], (iv) high gravimetric storage density, which is conventionally measured in theoretical [4,27,28] and experimental [29,30] investigations from the theoretical hydrogen weight percentage (% wt H) for completed hydrogenation reaction of EL d to ER h , (substances with % wt H superior to 5.5 are considered efficient hydrogen container [31]; however, currently, a lower minimum storage capacity of 4.5% wt H has been established special on-board applications [32]), (v) thermally stable substance, i.e. low melting points (mp < 273 K) and high boiling points (bp), and (vi) hydrogenation as well as dehydrogenation can be performed at reasonable technical conditions; hydrogenation reaction must be selective, meanwhile dehydrogenation reaction must occur easily and reversibly.…”