Exploring Structural Diversity and Fluxionality of Ptn (n
2017年1月6日 · 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 …
The growth pattern of Ptn (n = 1–6) clusters on pentagonal B2C ...
2020年3月30日 · 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 …
关于 Ptn 团簇的结构和电子特性：n = 16–17 的新的最稳定结 …
2023年10月10日 · 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 …
Density-Functional Calculations on Platinum Nanoclusters: Pt
2003年4月1日 · 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 …
DFT studies of Ptn (n=2–13) clusters adsorbed on γ-graphyne
2021年1月1日 · 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 …
First principles study on the adsorption of Ptn (n = 1–4) on γ …
2014年9月15日 · 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 …
Nano Energy：Pt-N配位结构中电荷重新分布促进析氢反应
2020年4月18日 · 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 …
Atomically dispersed Pt–N 4 sites as efficient and selective
2020年1月21日 · 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 …
Ptn (n = 1, 3, and 4) Cluster-Modified MoSe2 Nanosheets: A …
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 …
Predicted the structural diversity and electronic properties of Pt−N ...
2023年4月20日 · Here, a systematic theoretical study of PtN x compounds has been performed by combining first-principles calculations and particle swarm-optimized structure search …
- 某些结果已被删除