Jan 6, 2017 · Here we use basin-hopping global optimization with density functional theory (DFT) to study the energy landscape of Pt n (n = 10–13) clusters. We analyze a large set of local minima obtained from the DFT-based global optimization.

Mar 30, 2020 · Stable Pt n on penta-B 2 C are potential catalysts with Pt n as main active sites. The system of Pt 1 on penta-B 2 C preferably catalyzes reduction. Using dispersion-corrected density functional theory (DFT-D), we systematically investigated the growth pattern of small platinum (Pt) clusters on pentagonal B 2 C (penta-B 2 C).

Oct 10, 2023 · 通过使用遗传算法结合密度泛函理论计算，研究了n = 17以内的Pt n团簇的最低能量结构和电子特性。 已经使用不同的方法报道了几种假定的铂簇的全球最小结构，但迄今为止尚未对n = 15-17 进行全面的研究。

Apr 1, 2003 · The results of an accurate density-functional study of the structure, energetics and electronic structure of Pt n clusters (with n = 13, 38, and 55) are presented. For Pt 38 , a truncated octahedral geometry is considered; for Pt 13 and Pt 55 , icosahedral, truncated decahedral, and cuboctahedral geometries are considered.

Jan 1, 2021 · By the relationship of binding energies and number of Pt atoms, the structural evolution of isolated Pt n (n = 2–13) cluster is obtained. The structure of Pt cluster changes from linear to plane configuration, and finally converts to 3D configuration with some symmetry, shown in …

Sep 15, 2014 · The adsorption and growth of small Pt n (n = 1–4) cluster and hydrogen spillover on γ-Al 2 O 3 surfaces have been investigated within the framework of density functional theory. A basin structure on both of the clean and hydrated surface was found to stabilize the Pt clusters.

Apr 18, 2020 · 近日，北京工业大学陈戈教授、孙少瑞教授，上海大学张久俊教授（共同通讯作者）等人在TiO 2 载体上合成了亚纳米级的“筏”状PtN x 团簇，并证明了Pt-N配位结构对析氢反应（HER）性能的显着增强作用。

Jan 21, 2020 · Herein, we demonstrate that atomically dispersed Pt−N 4 sites doped on a carbon nanotube (Pt 1 /CNT) can catalyse the CER with excellent activity and selectivity. The Pt 1 /CNT catalyst shows...

In this study, transition metal Ptn (n = 1, 3, and 4) clusters are attached to MoSe2 nanosheets for the first time based on density functional theory using the perfect crystalline facet modification method, and the adsorption characteristics and electronic behaviors of H2, C2H4, CO

Apr 20, 2023 · Here, a systematic theoretical study of PtN x compounds has been performed by combining first-principles calculations and particle swarm-optimized structure search method at high pressure. The results indicate that several unconventional stoichiometries of PtN2, PtN4, PtN5, and Pt3N4 compounds are stabilized at moderate pressure of 50 GPa.