The mechanisms involved in enzymatic hydride transfer have been studied for years, but questions remain due, in part, to the difficulty of probing the effects of protein motion and hydrogen tunneling. In this study, we use transition path sampling (TPS) with normal mode centroid molecular dynamics (CMD) to calculate the barrier to hydride transfer in yeast alcohol dehydrogenase (YADH) and human...

A comparison of hydride, hydrogen atom, and proton-coupled electron transfer reactions is presented. Herein, hydride and hydrogen atom transfer refer to reactions in which the electrons and protons transfer between the same donor and acceptor, while proton-coupled electron transfer (PCET) refers to reactions in which the electrons and protons transfer between different centers. Within these def...

The kinetics and thermodynamics for the reversible hydrogen desorption from NaH (and NaH derived from NaAlH4) are greatly improved by nanosizing and providing close contact to a porous carbon matrix.

Neutral organic electron donors, featuring pyridinylidene-imidazolylidene, pyridinylidene-benzimidazolylidene and imidazolylidene-benzimidazolylidene linkages are reported. The pyridinylidene-benzimidazolylidene and imidazolylidene-benzimidazolylidene hybrid systems were designed to be the first super electron donors to convert iodoarenes to aryl radicals at room temperature, and indeed both sh...

On-line solid phase extraction (SPE) based on  nano adsorbent for pre-concentration of inorganic arsenic in water and waste water samples was developed prior to determine by hydride generation atomic absorption spectrometry (HG-AAS). By hydride generation simulation system (HGSS), the  inorganic arsenic in liquid samples changed to hydride form and pass through nano platinum multi wall carbon n...

A systematic high-pressure study on LiAlH4 and NaAlH4 has been carried out using density-functional total-energy calculations. From the theoretical simulations, it is found that both LiAlH4 and NaAlH4 are subject to structural phase transitions at high pressure. α-LiAlH4 transforms to β-LiAlH4 (α-NaAlH4–type structure) at 2.6 GPa with a huge volume collapse of ca. 22 % (according to equilibrium...

The thermochemical energy storage properties of calcium hydride (CaH2) destabilised with either silicon (Si) or CaxSiy compounds at various molar ratios, were thoroughly studied by a combination experimental and computer assisted thermodynamic calculations. Particularly, the destabilisation effect Si on CaH2 five different ratios (1:1, 1:2, 2:1, 3:4, 5:3 to Si) was extensively investigated. The...

Lead hydride was generated from acid solution, containing potassium ferricyanide as an oxidizing agent, by the reaction with alkaline borohydride solution. The effects of reaction conditions (hydrochloric acid, ferricyanide and borohydride concentrations), and the lengths of reaction and stripping coils were studied. The effects of trapping temperature and argon flow rate were also investigated...