论文标题
反应培养基对硼氢化钠的水解的影响
Effect of the reaction medium on hydrolysis of sodium borohydride
论文作者
论文摘要
在这项研究中，在理论上，使用Castep套件在DFT上触底研究了CO催化剂表面，反应培养基对在CO催化剂表面的存在下的初始氢分解作用。该研究的目的是区分FCC钴表面对SBH氢分解的催化作用，并确定H2O水解在最有效的表面对H分解的环境的影响。因此，使用面部为中心的钴晶体的常见表面类型来确定FCC表面结构对SBH和H2O提出的H解释的影响。对于含有不同化学物种密度的每个可能的反应培养基，确定了从SBH中解脱出SBH所需的激活能。根据我们的结果，随着OH自由基的比率增加，激活能的值会增加。
In this study, the effect of the reaction medium on the initial hydrogen decomposition of the sodium borohydride (SBH) hydrolysis reaction in the presence of the Co catalyst surface has been theoretically investigated using the Castep package program bottomed on DFT. The aim of the research is to distinguish the catalytic effects of fcc cobalt surfaces on the decomposition of hydrogen from SBH and to identify the effects of the environments made by the hydrolysis of H2O at the most efficient the surface on H decomposition. Therefore, the common surface types of the face-centered cobalt crystal were used to determine the effect of fcc surface structure on H extrication from SBH and H2O extrication. The activation energies required for H extrication from SBH on the catalyst surface with the lowest activation barrier were determined for each possible reaction medium containing different density of chemical species. According to our results, the value of activation energy increases as the ratio of OH radicals increases.
