Atomistic insight into the interfacial reaction and evolution between FeCr alloys and supercritical CO2 with impurities

Tingshan Guo, Zhiyuan Liang, Huaishuang Shao and Qinxin Zhao

Energy, 2024, vol. 313, issue C

Abstract: The supercritical CO2 cycle offers high thermal efficiency and flexibility, enhancing energy conversion efficiency and utilization. As the commercialization of supercritical CO2 cycles advances, the stability of the metal-CO2 interface is the key to ensure the safety of this power cycle. In this paper the interfacial reactions between FeCr alloys and CO2 with impurities were investigated using the oxidation thermodynamics and molecular dynamics. With the increase of Cr content in FeCr alloy, the adsorption stability of SO2 and CO2 molecules on the surface of FeCr alloy became stronger, in which CO2 molecules were adsorbed and decomposed in two ways. When the C-O bond was broken, the detached O atom was in a free state or reorganized into O2 molecule, while the CO molecule would be separated from the CO2 molecule. In the initial oxidation stage, adding appropriate amount of H2S in CO2 environment could reduce the diffusion of O atoms from the CO2 molecule to Fe20Cr alloy, and the stress in the oxide film would not increase. The early oxidation behavior of Fe20Cr alloy in CO2 with H2S impurity gas may prove to be an effective method for enhancing its oxidation resistance of Fe20Cr alloy.

Keywords: Adsorption; Interfacial reactions; Molecular dynamics; Thermodynamic; Stress distribution (search for similar items in EconPapers)
Date: 2024
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Persistent link: https://EconPapers.repec.org/RePEc:eee:energy:v:313:y:2024:i:c:s0360544224035047

DOI: 10.1016/j.energy.2024.133726

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