Design of a CO Oxidation Catalyst Based on Two-Dimensional MnO2,The Journal of Physical Chemistry C

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Design of a CO Oxidation Catalyst Based on Two-Dimensional MnO2
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2016-10-14 00:00:00 , DOI: 10.1021/acs.jpcc.6b09085
Yongjie Xi ₁ , Ji-Chang Ren ₂

Affiliation

Two-dimensional (2D) MnO₂ monolayer can be prepared by delamination of a layered manganese oxide. Herein, for the first time, we design a 2D MnO₂-based catalyst for CO oxidation reaction through density functional theory calculations. We found that pristine MnO₂ sheet does not exhibit high catalytic activity for CO oxidation, while active sites can be created by doping MnO₂ with transition metal elements. We examined the effects of substitutional doping of MnO₂ with Ru, Rh, Pd, Pt, and Au. The calculated energetic profiles of CO oxidation suggest that the reaction proceed very facile with a Mars–van Krevelen mechanism on Ru-doped MnO₂ monolayer, while it is less likely to occur for other doped systems including Rh, Pd, Pt, and Au as well as the pristine MnO₂. The discrepancy of catalytic activities is rationalized by electronic structure calculations. We expect this study can shed light on the development of low-temperature CO oxidation catalysts.

中文翻译：

基于二维MnO ₂的CO氧化催化剂的设计

二维（2D）MnO ₂单层可以通过分层锰氧化物制备。本文中，我们首次通过密度泛函理论计算设计了一种基于MnO ₂的2D催化剂用于CO氧化反应。我们发现原始的MnO ₂片材对CO氧化没有高催化活性，而活性位点可以通过在MnO _2中掺入过渡金属元素来产生。我们研究了用Ru，Rh，Pd，Pt和Au替代MnO _2的掺杂效应。计算得出的CO氧化能谱表明，在Ru掺杂的MnO ₂上，利用Mars-van Krevelen机理非常容易地进行反应单层，而其他掺杂系统包括Rh，Pd，Pt和Au以及原始的MnO ₂则不太可能发生。催化活性的差异通过电子结构计算得以合理化。我们希望这项研究可以为低温CO氧化催化剂的发展提供启示。

更新日期：2016-10-14

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