关键词: 从头计算, 甲醇氧化, 直接甲醇燃料电池

The dehydrogenation of methanol on low-index single Pt crystal surfaces has been studied by means of the ab initio and DFT approaches. Besides the well-known Bagotzky pattern, three adsorptive and dehydrogenation patterns of methanol on platinum were put forward and confirmed through the ab initio calculations. The three in situ detected intermediates of methanol dehydrogenation on Pt surface, i.e., CHOH, CH₂OH and CH₃O, were confirmed by ab initio and DFT approaches. It is concluded that whether hydrogen atom dehydrogenates from methanol molecule depends on whether it is absorbed by Pt atom and forms Pt—H bond. Different adsorptive patterns occured on different platinum planes correspondingly because of the specific atomic arrangement and electronic structure of Pt planes, leading to specific intermediates on platinum surface.

Key words: ab initio, methanol oxidation, direct methanol fuel cell