In this research, hydrolysis mechanism of sodium borohydride (NaBH₄) have been studied theoretically on Au (111) and Pt (111) noble metal surfaces by periodic density functional theory calculations. Elementary reaction steps have been generated based on study of borohydride oxidation. Reaction intermediates which have plethora of hydroxyl (OH) radical(s) have been produced by decomposition of water molecule(s). In order to investigate surface effect, we have followed two different routes. The first route is that the atomic and molecular structures in the reaction steps have been optimized in 3-d box without a catalyst. At second one, they were interacted with the Au (111) and Pt (111) surfaces to compare relative behavior with reference to the non-catalytic medium. The relative energy diagrams were produced by relative energy differences which is useful to generate energy landscape using required/released energies in order to pursue the reaction. Three main peaks that means considerable energy changes have been observed to proceed the reaction in the non-catalytic medium. Then, changes in the energy differences depending on surfaces have been discussed. Although acquired relative energies are not within chemical accuracy, they are very successful to show the affect of the OH radical concentration to the potential energy diagram. Pt (111) surface have been found more reactive than Au (111) surface for Sodium Borohydride Hydrolysis reaction, as it is obviously coherent with the literature.

在这项研究中，通过周期性密度泛函理论计算，从理论上研究了硼氢化钠（NaBH ₄）在Au（111）和Pt（111）贵金属表面上的水解机理。基于对硼氢化物氧化的研究，已经产生了基本的反应步骤。具有大量羟基（OH自由基是通过水分子的分解而产生的。为了研究表面效果，我们遵循了两种不同的途径。第一条途径是，在没有催化剂的情况下，在3-d箱中对反应步骤中的原子和分子结构进行了优化。在第二个实验中，将它们与Au（111）和Pt（111）表面相互作用，以比较相对于非催化介质的相对行为。相对能量图是由相对能量差产生的，该相对能量差可用于使用所需/释放的能量来产生能量，以进行反应。在非催化介质中已观察到三个主要峰，这意味着相当大的能量变化可进行反应。然后，已经讨论了取决于表面的能量差的变化。尽管获得的相对能量不在化学精确度之内，但它们非常成功地表明了OH自由基浓度对势能图的影响。已发现Pt（111）表面比Au（111）表面对硼氢化钠的水解反应更具反应性，因为它与文献显然是一致的。