Mechanistic implications of the solvent kinetic isotope effect in the hydrolysis of NaBH4

Exploring the technological maturity of hydrogen production by hydrolysis of sodium borohydride

“…This was notably predicted by theoretical calculations [58]. The anion BH3OH  is assumed to form as the first short-living reaction intermediate and the corresponding reaction is the rate-determining step [59]. This was experimentally confirmed by using NMR spectroscopy [60].…”

Hydrogen adsorption on various transition metal (111) surfaces in water: a DFT forecast

“…It is expected that on group A metals, the H 2 evolution is less favoured. 28 The exergonic hydrogen desorption on Ag and Au surfaces is reported both experimentally 20,22,24,25,46,49–51,57,64 and computationally. 32,85 According to the results presented in Table 1, the E ads of H 2 on Cu(111) is lower than on the metals of group B.…”

“…13 It is expected that on group A metals, the H 2 evolution is less favoured. 28 The exergonic hydrogen desorption on Ag and Au surfaces is reported both experimentally 20,22,24,25,46,[49][50][51]57,64 Table 1 The adsorption energy (E ads ), metal-hydrogen distance, and charge transfer from M to hydrogen upon the adsorption of one hydrogen atom on various metal (111) surfaces Paper PCCP and computationally. 32,85 According to the results presented in Table 1, the E ads of H 2 on Cu(111) is lower than on the metals of group B.…”

“…This study is focused only on adsorbed hydrogen atoms on surface, without considering their origin. Transition metals, that are widely used in hydrogen evolution research, such as Cu, Ag, Au, Ni, Pt, Pd, and Co, 7,17–25,29–31,37,39–41,46–69 are considered in this research. Cu, Ag, and Au are noble-coinage metals, they all have a full d state, we will refer to these metals as group A, while group B consists of the other metals: Co, Pd, Pt, and Ni.…”

The Effectiveness of Silver and Gold in Catalytic Homogenous and Heterogenous Borohydride Hydrolysis – a DFT Study

“…À is an exothermic process that is affected by temperature, [44,[46][47][48][49] pH [6,44,49] and concentration of reactants. [6,50] Isotopes were used to explore, [10,42,51,52] the mechanism of this reaction. In neutral and high pH this is a very slow process with a very high barrier, [6,11] therefore many catalysts [7,8,34,38,41,43,47,48,50,[53][54][55][9][10][11][12][13]17,18,31] were studied for this process.…”