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

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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.