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首页> 外文期刊>The journal of physical chemistry, C. Nanomaterials and interfaces >Density Functional Theory Study on the Role of Ceria Addition in Ti_xCe-_(1-x)O2 Adsorbents for Thiophene Adsorption
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Density Functional Theory Study on the Role of Ceria Addition in Ti_xCe-_(1-x)O2 Adsorbents for Thiophene Adsorption

机译：二氧化铈在Ti_xCe -_（1-x）O2吸附噻吩中的作用中的密度泛函理论研究

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摘要

A Ti_xCe_(1-x)O2-based material has been reported as a potential adsorbent for ultradeep adsorptive desulfurization of liquid hydrocarbon fuels. To understand the roles of TiO2 and CeO2 in the adsorbent, density flmctional theory (DPT) calculations examined the energetics of adsorption site formation and corresponding thiophene adsorption energies on surfaces of TiO2 anatase, CeO2, and Ce-doped anatase. Compared with pure anatase surfaces, thiophene binds more strongly to Ce-doped anatase surfaces. O-rich sites (with activated O2) bind strongly to thiophene, but the formation of the O-rich sites is favored only on higher energy surfaces such as anatase (001) and ceria (100). The formation of a Ti_xCe_(1-x)O2 mixed surface decreases the relative surface formation energy of anatase (001), and thus a greater fraction of the (001) facet could be exposed on the adsorbent. Ceria may also act as an oxygen storage reservoir, providing oxygen for the formation of O-rich sites that strongly adsorb thiophenic species.
机译：据报道，Ti_xCe_（1-x）O2基材料是液态烃燃料超深层吸附脱硫的潜在吸附剂。为了了解TiO2和CeO2在吸附剂中的作用，密度函数理论（DPT）计算检查了TiO2锐钛矿，CeO2和Ce掺杂的锐钛矿表面上吸附位点形成的能量以及相应的噻吩吸附能。与纯锐钛矿表面相比，噻吩与Ce掺杂的锐钛矿表面更牢固地结合。富含O的位点（具有活化的O2）与噻吩牢固结合，但是仅在较高能量的表面（例如锐钛矿（001）和二氧化铈（100））上才倾向于形成富含O的位点。 Ti_xCe_（1-x）O2混合表面的形成降低了锐钛矿（001）的相对表面形成能，因此（001）小平面的较大部分可能会暴露在吸附剂上。二氧化铈还可以充当氧气储存库，为形成富含O的位点提供氧气，这些位点强烈吸附噻吩物质。

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