CuFe₂O₄ is a promising oxygen carrier because of its high reactivity and good resistance to sintering. The existence of H₂S in fuel gas may lead to the poison of oxygen carrier during chemical-looping combustion. The reaction mechanism of H₂S over CuFe₂O₄ was systematically investigated at molecular level based on the periodic slab model and density functional theory calculations. The results show that H₂S reaction over CuFe₂O₄ includes dehydrogenation, H₂O production and SO₂ formation. The reaction of HS∗ → S∗ + H∗ is the rate-determining step of H₂S dehydrogenation. The decomposed H atoms can react with surface O to generate H₂O through overcoming an energy barrier of 158.51 kJ/mol. S∗ can be oxidized by surface O to produce SO₂, and the energy barrier is 81.15 kJ/mol. The O vacancy produced from H₂O desorption can affect the reaction behavior of H₂S. The adsorption energies of H₂S and its species increase in the presence of O vacancy, while the energy barrier for H₂O production decreases to 103.37 kJ/mol. The S atom on the surface migrates and fills the O vacancy.

CuFe ₂ O ₄是一种很有前途的氧载体，因为它具有高反应性和良好的耐烧结性。燃料气中H ₂ S的存在可能导致化学链燃烧时氧载体中毒。基于周期板模型和密度泛函理论计算，在分子水平上系统地研究了H ₂ S 在CuFe ₂ O _{4 上}的反应机理。结果表明，CuFe ₂ O ₄上的H ₂ S反应包括脱氢、H ₂ O生成和SO ₂生成。HS∗ → S∗ + H∗ 的反应是 H 的速率决定步骤₂小号脱氢。分解的H原子可以通过克服158.51 kJ/mol的能垒与表面O反应生成H ₂ O。S∗可以被表面O氧化生成SO ₂，能垒为81.15 kJ/mol。H ₂ O解吸产生的O空位会影响H ₂ S的反应行为。O空位存在时H ₂ S及其物种的吸附能增加，而产生H ₂ O的能垒降低至103.37 kJ /摩尔。表面上的 S 原子迁移并填充 O 空位。