在Ru负载的无机电极上进行增强的N2解离
Navaratnarajah Kuganathan1, Hideo Hosono, Alexander L Shluger
1Department of Physics and Astronomy and London Centre for Nanotechnology, University College London , Gower Street, London, WC1E 6BT, U.K.
Journal of the American Chemical Society
|February 4, 2014
概括
电极是以电子为阴离子的材料,对催化有很大的希望. 在以玛耶尼特为基础的电极 (C12A7:e(-) 中,当与结合时,电子转移有助于N2解离,降低能量屏障.
科学领域:
- 材料科学 材料科学 材料科学
- 催化剂是一种催化剂.
- 计算化学的计算化学
背景情况:
- 电化物,与电子作为阴离子的盐,正在研究催化应用.
- 基于玛耶尼特的电极 (C12A7:e(-)) 是降低反应激活能量的有希望的.
研究的目的:
- 为了研究N2解离的机制在一个基于玛耶尼特的电极 (C12A7:e(-) 上.
- 了解电子离子和 (Ru) 在N2解离中的作用.
主要方法:
- 使用ab initio模拟来研究N2吸附和解离.
- 这项研究比较了在带有和没有Ru的电极和静态测量岩表面上的N2解离.
主要成果:
- 物种化学吸收,并通过电子转移在电极表面获得负电荷.
- 在Ru的存在下,N2解离通过cis-和trans-Ru2N2中间体发生,其屏障为116kJ mol(-1).
- 相比于立体测量石,电极显著降低了N2解离屏障.
结论:
- 电极的电子捐赠能力,Ru与N2的相互作用,以及表面电荷效应的结合促进了N2解离.
- 电极为高效的N2解离催化提供了可行的途径.
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