Carbon monoxide adsorption and dissociation on Mn-decorated Rh(1 1 1) and Rh(5 5 3) surfaces: A first-principles study |
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| Authors: | Xiufang Ma Hai-yan Su Huiqiu Deng Wei-Xue Li |
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| Affiliation: | a State Key Laboratory of Catalysis, and Center for Computational and Theoretical Chemistry, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Zhongshan Road 457, Dalian, Liaoning 116023, China;b Graduate School of the Chinese Academy of Sciences, Beijing 100039, China;c Department of Applied Physics, College of Physics and Microelectronics Science, Hunan University, Changsha 410082, China |
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| Abstract: | Efficient CO activation on Rh particles promoted by Mn cocatalysts is important to the activity for the conversion of the syngas (CO and H2) to hydrocarbon and oxygenates. To study the effect of the step edge and promotion of Mn cocatalysts on CO activation, we studied the CO dissociation on Mn-decorated Rh(1 1 1) and stepped Rh(5 5 3) surfaces using density functional theory calculations. We found that the presence of the step edge and Mn stabilizes the transition state and reaction products: compared to clean Rh(1 1 1), calculated barrier for CO dissociation on Mn-decorated Rh(5 5 3) is lowered by about 1.60 eV, and corresponding reaction energies with respect to CO in gas phase changes from endothermic (0.21 eV) to strong exothermic (−1.73 eV). The present work indicates that the addition of Mn cocatalysts and decrease of Rh particle sizes improves greatly the activity of CO dissociation. |
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| Keywords: | Carbon monoxide Dissociation Rhodium Manganese First-principles |
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