DFT Global Optimization of Gas-Phase Subnanometer Ru-Pt Clusters

被引：43

作者：

Demiroglu, Ilker ^{[1
]}

Yao, Kezi ^{[1
]}

Hussein, Heider A. ^{[1
]}

Johnston, Roy L. ^{[1
]}

机构：

[1] Univ Birmingham, Sch Chem, Birmingham B15 2TT, W Midlands, England

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2017年 / 121卷 / 20期

基金：

英国工程与自然科学研究理事会;

关键词：

TOTAL-ENERGY CALCULATIONS; METHANOL FUEL-CELL; WAVE BASIS-SET; RUTHENIUM CLUSTERS; PLATINUM CLUSTERS; GENETIC ALGORITHM; ALLOY CATALYSTS; NANOPARTICLES; ELECTROOXIDATION; TRANSITION;

D O I：

10.1021/acs.jpcc.6b11329

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The global optimization of subnanometer Ru-Pt binary nanoalloys in the size. range 2-8 atoms is systematically investigated using the Birmingham Parallel Genetic Algorithm (BPGA). The effect of size and composition on the structures, stabilities and mixing properties of Ru-Pt nanoalloys are discussed. The results revealed that the maximum mixing tendency is achieved for 40-50% Ru compositions. Global minimum structures show that the Ru atoms prefer to occupy central and core positions and maximize coordination number and the number of strong Ru-Ru bonds.

引用

页码：10773 / 10780

页数：8

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