利用密度泛函计算阐明Pd-Rh纳米颗粒在与催化应用相关尺寸下的原子排序

doi:10.1016/S1872-2067(19)63362-0

催化学报 ›› 2019, Vol. 40 ›› Issue (11): 1749-1757.DOI: 10.1016/S1872-2067(19)63362-0

利用密度泛函计算阐明Pd-Rh纳米颗粒在与催化应用相关尺寸下的原子排序

Lorena Vega^a, Hristiyan A. Aleksandrov^b, Konstantin M. Neyman^a,c

a 巴塞罗那大学材料科学与化学物理系, 理论化学计算研究所, 巴塞罗那, 西班牙;
b 索非亚大学化学与药学系, 索非亚, 保加利亚;
c 加泰罗尼亚自治大学, 巴塞罗那, 西班牙

收稿日期:2019-03-02 修回日期:2019-04-06 出版日期:2019-11-18 发布日期:2019-09-06
通讯作者: Hristiyan A. Aleksandrov, Konstantin M. Neyman

Using density functional calculations to elucidate atomic ordering of Pd-Rh nanoparticles at sizes relevant for catalytic applications

Lorena Vega^a, Hristiyan A. Aleksandrov^b, Konstantin M. Neyman^a,c

a Departament de Ciència dels Materials i Química Física & Institut de Química Teòrica i Computacional, Universitat de Barcelona, 08028 Barcelona, Spain;
b Faculty of Chemistry and Pharmacy, University of Sofia, 1126 Sofia, Bulgaria;
c Institució Catalana de Recerca i Estudis Avançats (ICREA), 08010 Barcelona, Spain

Received:2019-03-02 Revised:2019-04-06 Online:2019-11-18 Published:2019-09-06
Contact: Hristiyan A. Aleksandrov, Konstantin M. Neyman

摘要/Abstract

摘要： 从所周知，Pd-Rh纳米颗粒在反应环境中容易发生表面再构.本文借助密度泛函（DFT）计算和一种新的拓扑方法，对组成分别为1：3、1：1和3：1的（多达201个原子，约1.7 nm）的Pd-Rh粒子中的原子排序和表面偏析效应进行了定量研究.所得数据用于可靠优化用DFT无法研究的、含有数千个原子且尺寸超过5nm的Pd-Rh粒子能量优先原子排序，这是典型的催化金属粒子.概述了在现有的模拟装置中，如何通过简单的方法评估偏析效应对吸附质诱导的Pd-Rh纳米合金催化剂表面排列的影响.

关键词: 密度函数计算, 原子序, Pd-Rh纳米粒子, 尺寸相关

Abstract: Pd-Rh nanoparticles are known to easily undergo surface restructuring in reactive environment. This study quantifies, with the help of density functional (DFT) calculations and a novel topological approach, atomic ordering and surface segregation effects in Pd-Rh particles with compositions 1:3, 1:1 and 3:1 containing up to 201 atoms (ca. 1.7 nm). The obtained data are used to reliably optimise energetically preferred atomic orderings in inaccessible by DFT Pd-Rh particles containing thousands of atoms and exhibiting sizes exceeding 5 nm, which are typical for catalytic metal particles. It is outlined, how segregation effects on the surface arrangement of Pd-Rh nanoalloy catalysts induced by adsorbates can be evaluated in a simple way within the present modelling setup.

Key words: Density functional calculations, Atomic ordering, Pd-Rh nanoparticles, Size relevant

Lorena Vega, Hristiyan A. Aleksandrov, Konstantin M. Neyman. 利用密度泛函计算阐明Pd-Rh纳米颗粒在与催化应用相关尺寸下的原子排序[J]. 催化学报, 2019, 40(11): 1749-1757.

Lorena Vega, Hristiyan A. Aleksandrov, Konstantin M. Neyman. Using density functional calculations to elucidate atomic ordering of Pd-Rh nanoparticles at sizes relevant for catalytic applications[J]. Chinese Journal of Catalysis, 2019, 40(11): 1749-1757.

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利用密度泛函计算阐明Pd-Rh纳米颗粒在与催化应用相关尺寸下的原子排序

Using density functional calculations to elucidate atomic ordering of Pd-Rh nanoparticles at sizes relevant for catalytic applications

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