Origin of high activity and selectivity of PdAu(001) bimetallic surfaces toward vinyl acetate synthesis

Yuan DW; Gong XG; Wu RQ

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Origin of high activity and selectivity of PdAu(001) bimetallic surfaces toward vinyl acetate synthesis

机译：PdAu（001）双金属表面对乙酸乙烯酯合成的高活性和选择性的起源

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We perform systematic density functional studies to elucidate the mechanism of vinyl acetate (VA) synthesis on Pd/AU(001). Atomic geometries, activation energies, and reaction energies are determined for three separate reaction stages: coupling of ethylene and acetate; beta-H elimination; and VA desorption. Significantly, we find that the Pd "monomer" pair is much more robust in all three reaction stages than large Pd ensembles such as Pd monolayers, mainly due to high mobility of reactants on surrounding Au sites. The remarkably high activity and selectivity of VA reaction on PdAu bimetallic surfaces observed by Goodman et al. are exclusively attributed to the ensemble effects.

机译：我们进行系统的密度泛函研究，以阐明Pd / AU（001）上乙酸乙烯酯（VA）合成的机理。确定了三个独立反应阶段的原子几何形状，活化能和反应能：乙烯和乙酸酯的偶联; β-H消除;和VA解吸。重要的是，我们发现，Pd“单体”对在所有三个反应阶段均比大型Pd集成体（如Pd单层）坚固得多，这主要是由于反应物在周围Au位点上的高迁移率所致。 Goodman等人观察到，在PdAu双金属表面上VA反应具有很高的活性和选择性。仅归因于整体效果。

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《The journal of physical chemistry, C. Nanomaterials and interfaces》 |2008年第5期|共5页
作者
Yuan DW; Gong XG; Wu RQ;
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正文语种 eng
中图分类特种结构材料;表面现象的物理化学;
关键词
PALLADIUM-CATALYZED SYNTHESIS; TRANSITION-STATE THEORY; MINIMUM ENERGY PATHS; ELASTIC BAND METHOD; SADDLE-POINTS; ACETIC-ACID; PD-AU; MECHANISM; ETHYLENE; PD(111);

机译：钯催化合成;过渡态理论;最小能量途径;弹性带法;鞍点;乙酸;PD-AU;机理;乙烯;PD（111）;

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1. Origin of high activity and selectivity of PdAu(001) bimetallic surfaces toward vinyl acetate synthesis [J] . Yuan DW, Gong XG, Wu RQ The journal of physical chemistry, C. Nanomaterials and interfaces . 2008,第5期

机译：PdAu（001）双金属表面对乙酸乙烯酯合成的高活性和选择性的起源
2. Template Effects In Vinyl Acetate Synthesis On Pdau Surface Alloys: A Density Functional Theory Study [J] . Monica Garcfa, Mota, Nuria Lopez Journal of the American Chemical Society . 2008,第44期

机译：醋酸乙烯酯在Pdau表面合金上合成的模板效应：密度泛函理论研究
3. Acetate coverage effect on the reactivity of vinyl acetate synthesis on Pd/Au alloy surfaces [J] . Bin Xing, Zizhang Wei, Guichang Wang 天然气化学（英文版） . 2013,第004期

机译：乙酸盐覆盖对Pd / Au合金表面乙酸乙烯酯合成反应活性的影响
4. Search for composition of nanoparticles containing poly (vinyl alcohoI)/poly (vinyl acetate) blend composites having the highest value of the modulus of elasticity by the response surface methodology [C] . A Kovalovs, N Jelinska, M Kalnins Baltic Polymer Symposium . 2016

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5. Synthesis of light-selective poly(ethylene -co -vinyl acetate) nanofilms in supercritical carbon dioxide [D] . Xu, William (Zhiming) 2008

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6. Photocatalysis and the origin of life: Synthesis of nucleoside bases from formamide on TiO2(001) single surfaces [O] . S. D. Senanayake, H. Idriss 2006

机译：光催化和生命起源：在TiO2（001）单面上由甲酰胺合成核苷碱
7. Origin of High Activity and Selectivity of PdAu(001) Bimetallic Surfaces toward Vinyl Acetate Synthesis [O] . Dingwang Yuan, Xingao Gong, Ruqian Wu 2015

机译：pdau（001）双金属表面对乙酸乙烯酯合成的高活性和选择性的起源

Origin of high activity and selectivity of PdAu(001) bimetallic surfaces toward vinyl acetate synthesis

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