Conduction Process of Anion in Alkaline Fuel Cell by Quantum Chemical Molecular Dynamics Method

为了开发高效的碱性燃料电池，我通过计算机模拟研究了金属催化剂表面的阴离子导电过程。首先，为了能够模拟大规模模型，我加快了开发紧束缚量子分子动力学代码。然后，我实现了比传统计算代码大100倍的高速计算。其次，通过第一性原理计算研究了阴离子在Pt和Ag纳米颗粒上的扩散过程，以评价纳米颗粒催化剂上的阴离子导电过程。然后，Pt纳米颗粒上的扩散势垒没有显示值，而Ag纳米颗粒上的扩散势垒取7.65 kcal/mol的值。

In order to develop a high efficient alkaline fuel cell, I investigated an anionic conduction process on a surface of metal catalyst by computational simulation. At first, to enable the simulation of the large-scale model, I speeded out developed tight-binding quantum molecular dynamics code. Then, I realized a high speed calculation 100 times as large as a conventional calculation code. Next, I investigated the anionic diffusion process on Pt and Ag nano-particles by first-principles calculation to evaluate the anionic conduction process on the nano-particles catalyst. Then, the diffusion barrier on the Pt nano-particle shows no value, while that on the Ag nano-particle takes a value of 7.65 kcal/mol.