Density functional theory calculations have been applied to explore a series of 12 selected nano-hollow cages A₁₂X₁₂ for catalysis of CO₂ to hydrogenated products. The reactivity order among the nanocages is found to be A₁₂N${}_{12}>A_{12}$P${}_{12}>A_{12}$As_12. Among the 12 selected nano-hollow cages, only six nanocages are able to activate CO₂ molecule. Surprisingly, endohedral doping of alkali metals (Li, Na, K) leads to a decrease in band gap, increases charge separation and hereby increases the adsorption energies. Additionally, while the undoped A₁₂As₁₂ nanocages remain inert for CO₂ activation alkali metal doped A₁₂As₁₂ nanocages showed an increased level of CO₂ activation. Furthermore, among the alkali metals, potassium doped endohedral nanocages showed increased adsorption energy and the least energy barrier for CO₂ activation. These findings have immense importance to provide new ideas for the design of potential nanocages catalyst for CO₂ reduction.

密度泛函理论计算已被应用于探索一系列 12 个选定的纳米空心笼 A ₁₂ X ₁₂用于将 CO ₂催化为氢化产物。发现纳米笼之间的反应性顺序是 A ₁₂ N${}_{12}>{\mathrm{一种}}_{12}$磷${}_{12}>{\mathrm{一种}}_{12}$如_12.在选定的 12 个纳米空心笼中，只有 6 个纳米笼能够激活 CO ₂分子。令人惊讶的是，碱金属（Li、Na、K）的内嵌掺杂导致带隙减小，增加电荷分离，从而增加吸附能。此外，虽然未掺杂的A ₁₂ As ₁₂纳米笼对于CO ₂活化保持惰性，但碱金属掺杂的A ₁₂ As ₁₂纳米笼显示出增加的CO ₂活化水平。此外，在碱金属中，钾掺杂的内嵌纳米笼表现出增加的吸附能和对 CO ₂的最低能垒激活。这些发现对于为潜在的 CO ₂还原纳米笼催化剂的设计提供新思路具有重要意义。