Thermodynamics of the Atomic Distribution in Pt3Pd2, Pt2Pd3 and their Corresponding (111) Surfaces

IF 0.8 4区化学 Q4 CHEMISTRY, MULTIDISCIPLINARY

South African Journal of Chemistry-Suid-Afrikaanse Tydskrif Vir Chemie Pub Date : 2021-01-01 DOI:10.17159/0379-4350/2021/v74a7

K. Meerholz, D. Santos-Carballal, U. Terranova, A. Falch, C. G. van Sittert, N. D. de Leeuw

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引用次数: 1

Abstract

ABSTRACT In this study, we have developed solid-state models of platinum and palladium bimetallic catalysts, Pt3Pd2 and Pt2Pd3, which are rapidly thermally annealed at 800 °C. These models were constructed by determining all the unique atomic configurations in a 2x2x1 supercell, using the program Site-Occupation Disorder (SOD), and optimized with the General Utility Lattice Program (GULP) using Sutton-Chen interatomic potentials. Each catalyst had 101 unique bulk models that were developed into surface models, which were constructed using the two-region surface technique before the surface energies were determined. The planes and compositions with lowest surface energies were chosen as the representative models for the surface structure of the bimetallic catalysts. These representative models will now be used in a computational study of the HyS process for the production of hydrogen. Keywords: HyS process, platinum, palladium, solid-state, catalyst, Site-Occupation Disorder.

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Pt3Pd2、Pt2Pd3及其对应(111)表面原子分布的热力学

在这项研究中，我们建立了铂和钯双金属催化剂Pt3Pd2和Pt2Pd3的固态模型，并在800℃下进行了快速热退火。这些模型是通过确定2x2x1超级单体中所有独特的原子构型，使用位点占用障碍(SOD)程序构建的，并使用通用实用程序格程序(GULP)使用Sutton-Chen原子间电位进行优化。每种催化剂都有101个独特的体积模型，这些模型被发展成表面模型，这些模型是在确定表面能之前使用双区域表面技术构建的。选择表面能最低的平面和成分作为双金属催化剂表面结构的代表模型。这些有代表性的模型现在将用于氢生产的HyS过程的计算研究。关键词:HyS工艺，铂，钯，固态，催化剂，位点占用障碍。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

South African Journal of Chemistry-Suid-Afrikaanse Tydskrif Vir Chemie 化学-化学综合

CiteScore

3.10

自引率

0.00%

发文量

审稿时长

>12 weeks

期刊介绍： Original work in all branches of chemistry is published in the South African Journal of Chemistry. Contributions in English may take the form of papers, short communications, or critical reviews.