Mechanistic insights into H₂ evolution via water splitting at the expense of B₂(OH)₄: a theoretical study

Abstract

H2 has been comprehensively deemed as a promising potential candidate for replacing traditional fossil fuels. Typically, most hydrogen-rich boron hydrides (e.g NaBH4, NH3BH3 and Me2NHBH3) catalyzed by nanomaterials generates H2...

A Deeper Understanding of H2 Evolution Entirely from Water via Diborane Hydrolysis

“…More interestingly, the TOF of B 2 (OH) 4 hydrolysis could increase to 6000 mol (H 2 )·mol cat –1 ·min –1 under visible light irradiation because of the Au plasmon. , In 2021, our group restudied the H 2 production upon hydrolysis of B 2 (OH) 4 without transition-metal nanocatalyst, and we found H 2 was successfully released from B 2 (OH) 4 hydrolysis in the presence of acid or base . In 2022, our group first studied the mechanism of acid and base catalyzed directly H 2 production from hydrolysis of B 2 (OH) 4 by DFT calculations . As shown in Scheme a, [B 2 (OH) 4 H + ] 2 was first synthesized, via the formation of two weak B–H bonds, from the interaction of B 2 (OH) 4 and H + .…”

“…148 In 2022, our group first studied the mechanism of acid and base catalyzed directly H 2 production from hydrolysis of B 2 (OH) 4 by DFT calculations. 149 Since the first deuterated drug of deutetrabenazine (Scheme 12) was approved by the FDA for the treatment of Huntington's disease in 2017, 150,151 deuterium-labeled molecules have aroused wide attention due to their great applications in nuclear magnetic resonance spectroscopy, reaction mechanisms, drug metabolism, and mass spectrometry. 152−157 In general, deuterium labeled compounds could be synthesized by directly incorporating deuterium gas (D 2 ) into the corresponding molecule via transition metal-catalyzed reduction.…”

Co3O4@SnO2/graphdiyne type-II heterojunction and p–n heterojunction jointly enhance photocatalytic hydrogen production: Co–O–Sn bond as a bridge for electron transfer

“…Furthermore, it is a green and environmentally friendly method because the process uses light for energy conversion, and produces hydrogen in the cleanest way without greenhouse gas emissions. 5 Hydrogen production by semiconductor photocatalysis is of great importance to alleviate the current energy and environmental crisis. Under the irradiation of light with energy greater than or equal to the semiconductor band gap width, electrons in the valence band of photocatalytic materials absorb the energy of incident light and transition into conduction bands, forming photogenerated electron and hole pairs.…”

“On–off” switch for H2 and O2 generation from HCOOH resp. H2O2

“…The exploration of efficient and safe production, storage, and transportation (especially in long term) of H 2 , an ultra‐low density and awfully low‐boiling point gas, 11–15 is a serious challenge 16–20 . Consequently, numerous inorganic and organic compounds have been proposed as hydrogen carriers, such as methanol, 21 ammonia, 22,23 methane, 24 ammonia borane, 3,25–29 hydrazine hydrate, 30 dimethylaminoborane, 31 sodium borohydride, 3,32–37 tetrahydroxydi‐boron, 38–41 tetramethyldisiloxane, 42 hydrazine borane, 43 and formic acid (FA) 44–46 . Among them, FA, the main product of biomass manufacture by hydrolysis or oxidation of cellulose with high yields, 47–50 has become one of the most attractive hydrogen carriers due to its excellent hydrogen content (4.4 wt%), high volumetric hydrogen storage density of 53 g/L, nontoxicity, ease of portability, regeneration from CO 2 hydrogenation, and liquid stability at room temperature.…”

“…[6][7][8][9][10] The exploration of efficient and safe production, storage, and transportation (especially in long term) of H 2 , an ultralow density and awfully low-boiling point gas, [11][12][13][14][15] is a serious challenge. [16][17][18][19][20] Consequently, numerous inorganic and organic compounds have been proposed as hydrogen carriers, such as methanol, 21 ammonia, 22,23 methane, 24 ammonia borane, 3,[25][26][27][28][29] hydrazine hydrate, 30 dimethylaminoborane, 31 sodium borohydride, 3,[32][33][34][35][36][37] tetrahydroxydiboron, [38][39][40][41] tetramethyldisiloxane, 42 hydrazine borane, 43 and formic acid (FA). [44][45][46] Among them, FA, the main product of biomass manufacture by hydrolysis or oxidation of cellulose with high yields, [47][48][49]…”