The Effect of Dispersion Correction on the Adsorption of CO on Metallic Nanoparticles
The Effect of Dispersion Correction on the Adsorption of CO on Metallic Nanoparticles
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DOI：
10.1021/acs.jpca.5b05710
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发表时间：
2015-09-17
影响因子：
2.9
通讯作者：
Johnston, Roy L.
中科院分区：
文献类型：
--
作者：
Davis, Jack B. A.;Baletto, Francesca;Johnston, Roy L.
在一定范围内的理论水平上的金属纳米粒子的化学吸附性能的色散校正的效果。CO的Pt，Au，Pd和Ir纳米粒子的网站偏好确定为两种几何形状，38个原子的截短八面体和55个原子的二十面体使用密度泛函理论（DFT）。格里姆的DFT-D2和DFT-D3修正和optPBE vdw-DF上的CO的网站偏好的影响，然后比较的“标准”DFT结果。示出的功能行为不仅取决于金属，但也对纳米粒子的几何形状与Pt和Au的显着效果。有定性和定量的差异之间的功能，显着的能量差异的化学排序的不等价的网站和吸附能变化高达1.6 eV。
The effect of dispersion corrections at a range of theory levels on the chemisorption properties of metallic nanoparticles is presented. The site preference for CO on Pt, Au, Pd, and Ir nanoparticles is determined for two geometries, the 38-atom truncated octahedron and the 55-atom icosahedron using density functional theory (DFT). The effects of Grimme's DFT-D2 and DFT-D3 corrections and the optPBE vdW-DF on the site preference of CO is then compared to the "standard" DFT results. Functional behavior is shown to depend not only on the metal but also on the geometry of the nanoparticle with significant effects seen for Pt and Au. There are both qualitative and quantitative differences between the functionals, with significant energetic differences in the chemical ordering of inequivalent sites and adsorption energies varying by up to 1.6 eV.