运用密度泛函理论中广义梯度近似的PW91方法结合周期平板模型,研究了NiFeB_2合金簇在TiO_2(110)面的吸附模式.结果表明,NiFeB_2平行吸附在TiO_2面的O_t-O_t位最稳定,吸附能为526.4kJ/mol.为了探明NiFeB_2/TiO_2是否具有催化氧化CO活性,进一步研究了CO和O_2在NiFeB_2/TiO_2面的共吸附行为.结果表明,CO和O_2以Eley-Rideal机理共吸附在Fe上时,易形成碳酸盐,而以Langmuir-Hinshelwood机理共吸附在Fe上时,O_2发生分解,与Fe,Ni和B形成稳定的六元环.
The loaded modes of NiFeB_2 supported on the TiO_2(l10) surface were studied with a periodic slab model by PW91 approach of GGA within the framework of density functional theory. The results of geometry optimization indicated that the most stable adsorption site was NiFeB_2 cluster parallel to the O_t-O_t, site with an adsorption energy of 526.4 kj/mol. In order to investigate whether the NiFeB_2/TiO_2 had the catalytic activity for CO oxidation, the co-adsorption of CO and O_2 molecules on NiFeB_2/TiO_2 surface was studied. The results showed that the CO and O_2 were co-adsorbed on the Fe site by the Eley-Rideal mechanism to form carbonate. When the CO and O_2 were co-adsorbed on the Fe site by the Langmuir-Hinshelwood mechanism, the oxygen decomposed and bonded with Fe, Ni, and B atoms, forming a stable six-membered ring.
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