School of Physics and CRANN, College Green Dublin, Ireland.
Phys Rev Lett. 2011 Nov 11;107(20):206103. doi: 10.1103/PhysRevLett.107.206103. Epub 2011 Nov 8.
By means of ab initio simulations we here provide a comprehensive scenario for hydrogen oxidation reactions at the Ni/zirconia anode of solid oxide fuel cells. The simulations have also revealed that in the presence of water chemisorbed at the oxide surface, the active region for H oxidation actually extends beyond the metal/zirconia interface unraveling the role of water partial pressure in the decrease of the polarization resistance observed experimentally.
通过从头算模拟，我们在这里为固体氧化物燃料电池的 Ni/氧化锆阳极上的氢气氧化反应提供了一个全面的情景。模拟还表明，在氧化物表面化学吸附水的存在下，H 氧化的活性区域实际上超出了金属/氧化锆界面，揭示了实验中观察到的极化电阻降低中水分压的作用。
