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采用密度泛函理论和周期平板模型相结合的方法,对CH3OH分子在Pt-Fe(111)/C表面top,fcc,hcp和bridge位的吸附模型进行了构型优化、能量计算,结果表明bridge位是较有利的吸附位.掺杂后费米能级的位置发生了右移,价带和导带均增宽,极利于电子-空穴的迁移,这对提高催化活性是非常有利的.考察抗中毒性发现:CO在Pt(111)/C面上的吸附能比甲醇吸附能要高,CO在Pt-Fe(111)/C的吸附能比甲醇吸附能要低,可说明CO在Pt(111)/C面上有中毒效应,而Pt-Fe(111)/C的抗CO中毒能力增强,是催化氧化甲醇良好的催化剂.
The adsorption of CH3OH on the top, fcc, hcp and bridge sites on the Pt-Fe (111) / C surface has been optimized by using the method of density functional theory and the periodic plate model. The results show that the bridge Is a more favorable adsorption site.After doping, the position of the Fermi level shifts to the right, the valence band and conduction band are widened, which is very conducive to the electron-hole migration, which is very beneficial to improve the catalytic activity. It was found that the adsorption of CO on Pt (111) / C surface is higher than that of methanol, and the adsorption energy of CO on Pt-Fe (111) / C is lower than that of methanol. Pt (111) / C surface poisoning effect, and Pt-Fe (111) / C anti-CO poisoning ability, is a good catalyst for the catalytic oxidation of methanol.