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High Coverage CO Adsorption on Fe6O6 Cluster Using GGA + U

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Abstract

The adsorption of CO molecules on Fe6O6 cluster was systematically studied at different coverage by GGA + U calculations and atomic thermodynamics. Starting from single CO molecule adsorption on Fe6O6 cluster, we have varied the concentration and configuration of CO molecules. It has been found that one surface iron atom of Fe6O6 cluster can coadsorb two CO molecules which can be explained well by the spatial effect. The phase diagrams show that twelve CO molecules binding on Fe6O6 cluster is favorable thermodynamically. It has been found that six CO molecules binding on Fe6O6 cluster is the saturation adsorption according to the stepwise adsorption energy, and the different adsorption states can coexist for two-CO molecules binding on Fe6O6 cluster at high temperature according to probability distribution plot. The adsorption mechanism of CO on Fe6O6 cluster was analyzed by the projected density of states and compared with Fe3O4 surfaces and other small iron oxide clusters.

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Acknowledgments

This work was supported by National Natural Science Foundation of China (Nos. 21603133, U1607105), National Science Foundation of Henan Province (No. 162300410001), Special Funding for Transformation of Scientic and Technological Achievements in Qinghai Province (No. 2018-GX-101) and Natural Science Foundation of Shaanxi University of Technology (No. SLGQD1809). This work was also supported by team of syngas catalytic conversion of Shaanxi University of Technology. Calculations were performed by using Hanren-Laojia supercomputer at Shaanxi University of Technology and high performance center National Supercomputer Center in Guangzhou.

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  1. Institute of Theoretical and Computational Chemistry, Shaanxi Key Laboratory of Catalysis, School of Chemical and Environment Science, Shaanxi University of Technology, Hanzhong, 723000, China

    Xiaohu Yu, Lingxia Jin & Caibin Zhao

  2. Key Laboratory of Salt Lake Resources and Chemistry, Qinghai Institute of Salt Lakes, Chinese Academy of Sciences, Xining, 810008, China

    Zhong Liu

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  1. Xiaohu Yu
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10876_2018_1485_MOESM1_ESM.doc

The computed less stable adsorption configurations of CO on Fe6O6; the full description of atomic thermodynamics methods (DOC 1700 kb)

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Yu, X., Jin, L., Zhao, C. et al. High Coverage CO Adsorption on Fe6O6 Cluster Using GGA + U. J Clust Sci 31, 591–600 (2020). https://doi.org/10.1007/s10876-018-1485-0

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