As a highly toxic element of coal, arsenic (As) is mainly converted into As₂O₃ vapor during coal combustion. Mineral oxides are effective and abundant sorbents to control As₂O₃ emissions. In this paper, the characteristics of As₂O₃ adsorption by mineral oxides were studied in a two-stage reactor, and the density of states, adsorption sites, and adsorption energies for the adsorption reaction were investigated using molecular simulation. The results demonstrate that CaO is an excellent As₂O₃ sorbent. The As₂O₃ adsorption effect of CaO, MgO, and Al₂O₃ was found to become better with increasing temperature within the range of 300-900 ℃. The order of As₂O₃ adsorption at 300-700 ℃ follows CaO > Fe₂O₃ > Na₂O > MgO > Al₂O₃ > SiO₂, and SiO₂ hardly adsorbs any As₂O₃. At 900 ℃, the melting of Na₂O and Fe₂O₃ greatly reduces their As₂O₃ adsorption capacity. The O atoms in Na₂O/CaO/MgO/Al₂O₃/SiO₂ and the Fe atoms in Fe₂O₃ are the adsorption active sites for As₂O₃. The order of the calculated adsorption energy follows Fe₂O₃ > Na₂O > CaO > Al₂O₃ > MgO > SiO₂, and the As₂O₃ adsorption involves chemical adsorption. The adsorption products are Ca₃(AsO₄)₂, FeAsO₄, AlAsO₄, etc., for which As exists in the form of As³⁺ and As⁵⁺, with As³⁺ transformed into As⁵⁺ with increasing adsorption temperature.

作为煤的剧毒元素，砷在煤燃烧过程中主要转化为As ₂ O ₃蒸气。矿物氧化物是有效和丰富的吸附剂，可控制As ₂ O _3的排放。在两级反应器中研究了矿物氧化物对As ₂ O _3的吸附特性，并通过分子模拟研究了吸附反应的态密度，吸附位和吸附能。结果表明，CaO是优良的As ₂ O ₃吸附剂。CaO，MgO和Al ₂ O对As ₂ O _3的吸附作用发现在300-900℃范围内，随着温度的升高₃变好。在300-700℃时As ₂ O _3的吸附顺序为CaO> Fe ₂ O ₃ > Na ₂ O> MgO> Al ₂ O ₃ > SiO ₂，SiO ₂几乎不吸附任何As ₂ O ₃。在900℃时，Na ₂ O和Fe ₂ O ₃的熔融大大降低了其对As ₂ O _3的吸附能力。Na ₂ O / CaO / MgO / Al ₂ O _3中的O原子/ SiO ₂和Fe ₂ O ₃中的Fe原子是As ₂ O ₃的吸附活性位。计算出的吸附能量的顺序为Fe ₂ O ₃ > Na ₂ O> CaO> Al ₂ O ₃ > MgO> SiO ₂，而As ₂ O _3的吸附涉及化学吸附。吸附产物为Ca ₃（AsO ₄）₂，FeAsO ₄，AlAsO ₄等，其中As以As ³⁺和As ⁵⁺的形式存在，随着吸附温度的升高，As ³⁺转化为As ⁵⁺。