期刊
FUEL
卷 333, 期 -, 页码 -出版社
ELSEVIER SCI LTD
DOI: 10.1016/j.fuel.2022.126477
关键词
Density functional theory; Coal; Chemical looping gasification; Elemental mercury
The reaction mechanism of H2S and Hg0 on CuFe2O4 with oxygen vacancy structure was investigated using X-ray photoelectron spectroscopy (XPS) characterization and Density Functional Theory (DFT) calculations. The results showed that oxygen vacancies enhanced the adsorption capacity of CuFe2O4 towards Hg, H2S, and HgS, and improved the energy barrier and thermodynamic stability of key intermediates.
The reaction mechanism of H2S and Hg0 on CuFe2O4 with oxygen vacancy structure was thoroughly analyzed by X-ray photoelectron spectroscopy (XPS) characterization and Density Functional Theory (DFT) calculations. XPS characterization revealed H2S can produce active S*, and the active S* will combine with Hg0 to form HgS. DFT calculation results revealed that oxygen vacancy enhanced the adsorption capacity of Hg, H2S, and HgS on CuFe2O4. The d-band center of Fe(Cu) indicated that the increased adsorption energy is related to the enhanced hybridization between Fe(Cu) and Hg(S) molecular orbitals by oxygen vacancies. Furthermore, Delta Edes of HgS desorption (2.13 eV) is higher than E*HgS (1.10 eV), the desorption of HgS is a rate-limiting step in O-defective CuFe2O4. The Bronsted-Evans-Polanyi relation implied that oxygen vacancies significantly enhanced the adsorption capacity of key intermediates *HS and S* on CuFe2O4, improved the energy barrier of the rate -determining step (RDS) (HS*-> S*+H*, S*+Hg*-> HgS*), and enhanced the thermodynamic stability of S* and HgS. It is difficult for S* and HgS to desorb from O-defective CuFe2O4. This paper provides an in-depth insight into the reaction mechanism of H2S and Hg0 on oxygen vacancy CuFe2O4 oxygen carriers.
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