The adsorption of CO₂, CO, and O₂ on the (001) surfaces of the CsPbX₃ (X = Cl, Br, and I) perovskites have been investigated at the first-principles level, using a hybrid exchange-correlation functional optimized to yield description of their structural, electronic, and dynamic properties, in good agreement with experiment. The CsX- and PbX₂-terminated slabs without defects have been considered, and their dynamic properties determined, revealing zone-boundary phonon instabilities for $\mathbf{q}=$ $\frac{\pi }{a}(1,0)$ and $\frac{\pi }{a}(1,1)$. Further on, the relaxation patterns at the surfaces due to adsorption of molecules have been studied for different docking sites, and the corresponding adsorption energies estimated. On the CsX-terminated surfaces, CO₂ was found to be more reactive than CO or O₂. On the PbX₂-terminated surfaces, the CO₂ reactivity is two times weaker than on the CsX-terminated ones, becoming in fact comparable to that of CO and O₂, the latter having the lowest adsorption energy. The adsorption does not seem to have any significant impact on the electronic structure of the surfaces, whatever the perovskites, types of surfaces or molecules. The obtained adsorption energies and electronic structures permit to characterize attachment of the molecules studied on the surfaces in question as physisorption.

CO ₂、CO 和 O ₂在 CsPbX ₃（X = Cl、Br 和 I）钙钛矿的 (001) 表面上的吸附已在第一性原理水平上进行了研究，使用优化的混合交换相关功能对它们的结构、电子和动态特性进行描述，与实验一致。已经考虑了没有缺陷的 CsX- 和 PbX ₂端接板，并确定了它们的动态特性，揭示了区域边界声子不稳定性$\mathbf{q}=$ $\frac{\pi }{\mathrm{一种}}(1,0)$ 和 $\frac{\pi }{\mathrm{一种}}(1,1)$. 此外，研究了不同对接位点由于分子吸附引起的表面弛豫模式，并估计了相应的吸附能。在 CsX 封端的表面上，发现CO ₂比 CO 或 O ₂更具反应性。在 PbX ₂封端的表面上，CO ₂反应性比 CsX 封端的表面弱两倍，实际上变得与 CO 和 O ₂相当，后者具有最低的吸附能。无论钙钛矿、表面类型或分子如何，吸附似乎对表面的电子结构没有任何显着影响。获得的吸附能和电子结构允许将所研究的分子在所研究的表面上的附着表征为物理吸附。