Template Effects in Vinyl Acetate Synthesis on PdAu Surface Alloys: A Density Functional Theory Study

被引：43

作者：

Garcia-Mota, Monica ^{[1
]}

Lopez, Nuria ^{[1
]}

机构：

[1] Inst Chem Res Catalonia ICIQ, Tarragona 43007, Spain

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 2008年 / 130卷 / 44期

关键词：

D O I：

10.1021/ja805519v

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Structure sensitivity is one of the key parameters that needs to be abtain atomistic design of catalysts. By means of density functional theory we have analyzed the synthesis of vinyl acetate from acetic acid, ethylene, and oxygen in several local configurations of Pd dimers on two gold surfaces (111) and (110). We have found that the most active configuration shows the best compromise between the sufficient adsorption of the reactants without poisoning the Pd template and a low barrier for the rate determining step.

引用

页码：14406 / +

页数：3

共 50 条

[21] Mechanistic study of the production of ethylene glycol diacetate as a byproduct of the ethylene vapor phase process for vinyl acetate on PdAu (100) surface
Zhang, Minhua
Guo, Hongpu
Guan, Xinyue
Li, Fuchao
Yu, Yingzhe
MOLECULAR CATALYSIS, 2023, 550
[22] Density Functional Theory Study on Vinyl Thiophene Group Conjugated Spirooxazines
Sun Hai-Tao
Tian Xiao-Hui
Yuan Yi-Zhong
Sun Jin-Yu
Sun Zhen-Rong
Zhuo Xiao-Ling
ACTA PHYSICO-CHIMICA SINICA, 2011, 27 (08) : 1847 - 1853
[23] Synthesis of Vinyl Acetate Monomer Over PdCu Alloys: The Role of Surface Oxygenation in the Reaction Path
Caranton, Alberth Renne Gonzalez
Schmal, Martin
Huaman, Noemi Raquel Checca
Pinto, Jose Carlos da Silva
MACROMOLECULAR REACTION ENGINEERING, 2023, 17 (04)
[24] Density Functional Theory Investigation on the Synthesis Mechanism of Vinyl Acetate from Acetylene and Acetic Acid Catalyzed by Ordered Mesoporous Carbon-Supported Zinc Acetate
Dong, Xiuqin
Wang, Yuchun
Yu, Yingzhe
Zhang, Minhua
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 2018, 57 (22) : 7363 - 7373
[25] Density functional theory study of NO on the Rh(100) surface
Popa, C.
van Bavel, A. P.
van Santen, R. A.
Flipse, C. F. J.
Jansen, A. P. J.
SURFACE SCIENCE, 2008, 602 (13) : 2189 - 2196
[26] Pt surface segregation in bimetallic Pt3M alloys:: A density functional theory study
Ma, Yuguang
Balbuena, Perla B.
SURFACE SCIENCE, 2008, 602 (01) : 107 - 113
[27] Density functional theory studies of electronic properties of PdAg/Pd surface alloys
Li, Qiang
Song, Lijuan
Pan, Lihong
Chen, Yongchang
Ling, Mingli
Zhuang, Xinling
Zhang, Xiaotong
APPLIED SURFACE SCIENCE, 2014, 288 : 69 - 75
[28] Calculation of Surface Binding Energy in NixPdy Alloys Using Density Functional Theory
Moskalenko, S. S.
Melkozerova, J. A.
Ieshkin, A. E.
Gainullin, I. K.
MOSCOW UNIVERSITY PHYSICS BULLETIN, 2024, 79 (03) : 345 - 352
[29] Surface Photograft Polymerization of Vinyl Acetate on Low Density Polyethylene Film. Effects of Solvent
Jian-Ping Deng
Wan-Tai Yang
Bengt Rånby
Polymer Journal, 2000, 32 : 834 - 837
[30] Surface photograft polymerization of vinyl acetate on low density polyethylene film. Effects of solvent
Deng, JP
Yang, WT
Ranby, B
POLYMER JOURNAL, 2000, 32 (10) : 834 - 837

← 1 2 3 4 5 →