A Theoretical Study of the Oxygen Release Mechanisms of a Cu-Based Oxygen Carrier during Chemical Looping with Oxygen Uncoupling

نویسندگان

چکیده

The Cu-based oxygen carrier is a promising material in the chemical looping with uncoupling (CLOU) process, while its performance CLOU significantly dependent on release properties. However, study of mechanisms not comprehensive enough. In this work, detailed CuO(110) and CuO(111) are researched at an atomic level using density functional theory (DFT) method, including formation O2, desorption O2 diffusion O anion, as well analysis states. results show that (1) most favorable pathway for occurs surface O-terminated energy barriers 1.89 eV 3.22 eV, respectively; (2) anion slab lowest barrier 0.24 eV; (3) total states atoms shifts to lower after vacancy formation. All above clearly demonstrate plays important role reaction, defect should be conducive reactivity carrier.

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ژورنال

عنوان ژورنال: Catalysts

سال: 2022

ISSN: ['2073-4344']

DOI: https://doi.org/10.3390/catal12030332