负载型钯团簇上氢分子吸附和解离吸附的密度泛函理论

张弛; 成洪业; 陈立芳; 漆志文

doi:10.11949/j.issn.0438-1157.20160910

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负载型钯团簇上氢分子吸附和解离吸附的密度泛函理论

催化、动力学与反应器 | 更新时间：2025-12-10

- 负载型钯团簇上氢分子吸附和解离吸附的密度泛函理论
- Density functional theory of molecular and dissociative adsorption of hydrogen on supported palladium clusters
- 化工学报 2017年第2期页码：694-701
- 作者机构：
  
  化学工程联合国家重点实验室, 华东理工大学,上海,200237
- 作者简介：
- 基金信息：
- DOI：10.11949/j.issn.0438-1157.20160910
  中图分类号： 641
- 网络首发：2017-02-05，
  
  纸质出版：2017-02-05
- 稿件说明：
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张弛, 成洪业, 陈立芳, 等. 负载型钯团簇上氢分子吸附和解离吸附的密度泛函理论[J]. 化工学报, 2017,(2):694-701.

ZHANG Chi, CHENG Hongye, CHEN Lifang, et al. Density functional theory of molecular and dissociative adsorption of hydrogen on supported palladium clusters[J]. CIESC Journal, 2017, (2): 694-701.
张弛, 成洪业, 陈立芳, 等. 负载型钯团簇上氢分子吸附和解离吸附的密度泛函理论[J]. 化工学报, 2017,(2):694-701. DOI： 10.11949/j.issn.0438-1157.20160910.

ZHANG Chi, CHENG Hongye, CHEN Lifang, et al. Density functional theory of molecular and dissociative adsorption of hydrogen on supported palladium clusters[J]. CIESC Journal, 2017, (2): 694-701. DOI： 10.11949/j.issn.0438-1157.20160910.

摘要

基于密度泛函理论考察勃姆石（AlOOH）和氧化锆（ZrO2）负载的钯团簇表面氢分子吸附和解离吸附过程，通过分析一系列不同尺寸的钯团簇上氢吸附能以及氢分子-钯团簇-载体三者之间的电荷转移系统地研究了粒径效应和载体效应。结果表明，顶点位和面位分别是分子吸附和解离吸附的最佳吸附位置。随着钯团簇粒径的上升，氢分子吸附能和解离吸附能都下降，载体-钯团簇-被吸附氢三者之间的电荷转移量和方向也改变。氧化锆载体负载的钯团簇上分子吸附能和解离吸附能均大于勃姆石载体负载的钯团簇，说明载体对氢分子吸附过程有重要影响。

Abstract

Molecular and dissociative adsorption of hydrogen at PdN clusters (N=1

13) supported on AlOOH and ZrO2 were investigated using density functional theory. Effects of cluster size and carrier were assessed through study of hydrogen adsorption energies and electron transfers among carrier

PdN cluster and adsorbed hydrogen. Molecular adsorption occurred preferentially at atop sites of the supported PdN clusters while dissociative adsorption favored face sites. With the increase of cluster size

both molecular and dissociative adsorption energies decreased as well as both amount and direction of electron transfer among carrier

PdN clusters and adsorbed hydrogen altered. The molecular and dissociative adsorption energies on ZrO2 supported PdN clusters were higher than those on AlOOH supported PdN clusters

indicating that carrier was also important to hydrogen adsorption.

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