DFT + U investigation on the adsorption and initial decomposition of methylamineby a Pt single-atom catalyst supported on rutile (110) TiO2.
DFT + U investigation on the adsorption and initial decomposition of methylamineby a Pt single-atom catalyst supported on rutile (110) TiO2.
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DFT U 研究金红石 (110) TiO2 负载的 Pt 单原子催化剂对甲胺的吸附和初始分解。
DOI：
10.1016/j.apsusc.2016.07.111
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发表时间：
2016
期刊：
影响因子：
--
通讯作者：
吕存琴
中科院分区：
文献类型：
--
作者：
吕存琴
用密度泛函理论结合Hubbard修正的平板计算方法(DFT+U)研究了单个铂原子负载在金红石(110)二氧化钛(Pt1/TiO2R(110))表面对甲胺的吸附和初始分解.这项工作的主要目的是为了更好地了解分散在金红石(110)二氧化钛表面的铂金属在甲胺初始分解中的作用。我们的计算结果表明，势垒随C单键的顺序增大，表明C单键H键最容易分解，C单键N键最难断裂。
The adsorption and initial decomposition for methylamine catalyzed by a single Pt atom supported on rutile (110) titania (namely, Pt1/TiO2–R(110)) surface have been investigated by the density functional theory slab calculations with Hubbard corrections (DFT + U). The main purpose of the work is to better understand the role of dispersed platinum metal on the surface of rutile (110) titania in the initial decomposition of methylamine. Our calculated results show that the barriers increased with the order of Csingle bondH < Nsingle bondH < Csingle bondN, which indicates that the Csingle bondH bond is the easiest to decompose and the Csingle bondN bond is the most difficult to break.