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

共 53 条

[31] A review of anode catalysis in the direct methanol fuel cell [J].

Liu, HS ;

Song, CJ ;

Zhang, L ;

Zhang, JJ ;

Wang, HJ ;

Wilkinson, DP .

JOURNAL OF POWER SOURCES, 2006, 155 (02) :95-110

[32] Carbon-supported Pt and PtRu nanoparticles as catalysts for a direct methanol fuel cell [J].

Liu, ZL ;

Ling, XY ;

Su, XD ;

Lee, JY .

JOURNAL OF PHYSICAL CHEMISTRY B, 2004, 108 (24) :8234-8240

[33] Sub-nanometre sized metal clusters: from synthetic challenges to the unique property discoveries [J].

Lu, Yizhong ;

Chen, Wei .

CHEMICAL SOCIETY REVIEWS, 2012, 41 (09) :3594-3623

[34]

Massalski T.B., 1996, Binary Alloy Phase Diagrams, V2nd

[35] Exploration of electrodeposited platinum alloy catalysts for methanol electro-oxidation in 0.5 M H2SO4:: Pt-Ni system [J].

Mathiyarasu, J ;

Remona, AM ;

Mani, A ;

Phani, KLN ;

Yegnaraman, V .

JOURNAL OF SOLID STATE ELECTROCHEMISTRY, 2004, 8 (12) :968-975

[36]

McEuen P, 2005, Introduction to solid state physics

[37] HIGH-PRECISION SAMPLING FOR BRILLOUIN-ZONE INTEGRATION IN METALS [J].

METHFESSEL, M ;

PAXTON, AT .

PHYSICAL REVIEW B, 1989, 40 (06) :3616-3621

[38] Core shell inversion during nucleation and growth of bimetallic Pt/Ru nanoparticles [J].

Nashner, MS ;

Frenkel, AI ;

Somerville, D ;

Hills, CW ;

Shapley, JR ;

Nuzzo, RG .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1998, 120 (32) :8093-8101

[39] Role of Cluster Morphology in the Dynamics and Reactivity of Subnanometer Pt Clusters Supported on Ceria Surfaces [J].

Negreiros, Fabio R. ;

Fabris, Stefano .

JOURNAL OF PHYSICAL CHEMISTRY C, 2014, 118 (36) :21014-21020

[40] Structural evolution of subnano platinum clusters [J].

Nie, Aihua ;

Wu, Jinping ;

Zhou, Chenggang ;

Yao, Shujuan ;

Forrey, Robert C. ;

Cheng, Hansong .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2007, 107 (01) :219-224

← 1 2 3 4 5 6 →