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首页> 外文期刊>The journal of physical chemistry, C. Nanomaterials and interfaces >Unusual Selectivity of Gold Catalysts for Hydrogenation of 1,3-Butadiene toward cis-2-Butene: A Joint Experimental and Theoretical Investigation
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Unusual Selectivity of Gold Catalysts for Hydrogenation of 1,3-Butadiene toward cis-2-Butene: A Joint Experimental and Theoretical Investigation

机译：金催化剂对1,3-丁二烯加氢制顺式-2-丁烯的催化选择性不同：联合实验和理论研究

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摘要

We report a combined experimental and theoretical investigation of the unusual catalytic properties of gold nanoparticles in the selective hydrogenation of 1,3-butadiene. It is found that nanogold catalysts exhibit a unique preference toward forming cis-2-butene compared to the trans isomer, and the ratio of cisltrans isomers is structure-sensitive in terms of the size of gold nanoparticles. Our density functional theory calculations show that the cis- 1,3-butadiene can be preferably adsorbed at the edges and corners of gold nanoparticles as compared to the trans- 1,3-butadiene. Moreover, the transition state calculations indicate that the isomerization of trans-butadiene to cis-butadiene is kinetically favorable, with rather low energy barriers. These unique properties of gold nanoparticles toward 1,3-butadiene adsorption are discussed based on orbital interaction analyses. It is found that Au-6s-based molecular orbitals prefer adsorption of cis- 1,3-butadiene to the trans isomer due to spatial match. The catalytic selectivity of gold nanoparticles toward formation of m-2-butene has been further corroborated by comparable investigations on silver and copper catalysts.
机译：我们报告了结合的实验和理论研究的金纳米粒子在1,3-丁二烯的选择性加氢中的异常催化性能。发现与反式异构体相比，纳米金催化剂在形成顺式-2-丁烯方面表现出独特的偏好，并且就金纳米粒子的尺寸而言，顺式反式异构体的比例是结构敏感的。我们的密度泛函理论计算表明，与反式1,3-丁二烯相比，顺式1,3-丁二烯可以更好地吸附在金纳米颗粒的边缘和角落。此外，过渡态计算表明，反丁二烯向顺丁二烯的异构化在动力学上是有利的，并且具有较低的能垒。基于轨道相互作用分析，讨论了金纳米颗粒对1,3-丁二烯吸附的这些独特性质。发现基于Au-6s的分子轨道由于空间匹配而倾向于顺式1，3-丁二烯吸附于反式异构体。通过对银和铜催化剂的可比研究，进一步证实了金纳米颗粒对间-2-丁烯形成的催化选择性。

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