Big transition state (TS) energy barriers of free-state CO₂ molecules getting adsorbed on different sites of MgO are one of the most difficult issues to accomplish fast CO₂ adsorption. In order to solve this problem, cerium (Ce) atoms are used as a dopant to modify MgO’s surface potential fields with the purpose of quicker CO₂ adsorption processes. In this study, TS processes of CO₂ getting adsorbed on pure, Ca-doped, Fe-doped and Al-doped MgO are firstly investigated to analyze the relationship between TS processes and TS energy barriers. Since Al-doped MgO shows the best compromise feature in the relationship, thus, Ce is adopted as single-atom promoters to facilitate CO₂ adsorption processes over Al-doped MgO. According to density functional theory (DFT) calculations, the average TS energy barrier of CO₂ adsorption over Ce/Al-doped MgO is nearly reduced to 0 with 146.82% bigger average adsorption energy in contrast with Al-doped MgO. What is more, effects of temperatures on CO₂ adsorption traits and adsorption kinetics of different TS processes are explored to reflect promotion effects of single-atom Ce. The relevant consequences present that doping of Ce atoms could simultaneously reduce the activation energy by 74.74% and improve the temperature power exponent by 0.11%. The whole results of this study would supply crucial information for stable/fast CO₂ adsorption over MgO-based adsorbents in industries.

_{自由态CO 2}分子吸附在MgO的不同位点上的大过渡态（TS）能垒是实现快速CO ₂吸附的最困难的问题之一。为了解决这个问题，铈(Ce)原子被用作掺杂剂来改变MgO的表面势场，以达到更快的CO ₂吸附过程的目的。本研究首先研究了纯MgO、Ca掺杂、Fe掺杂和Al掺杂MgO吸附CO ₂的TS过程，分析了TS过程与TS能垒之间的关系。由于Al掺杂的MgO在该关系中表现出最好的折衷特征，因此采用Ce作为单原子促进剂以促进CO ₂Al 掺杂 MgO 的吸附过程 根据密度泛函理论(DFT)计算，Ce/Al掺杂MgO对CO ₂吸附的平均TS能垒几乎降至0，平均吸附能比Al掺杂MgO高146.82%。此外，研究了温度对CO ₂吸附特性和不同TS过程吸附动力学的影响，以反映单原子Ce的促进作用。相关结果表明，Ce原子的掺杂可以同时将活化能降低74.74%，并将温度功率指数提高0.11%。本研究的全部结果将为工业中基于 MgO 的吸附剂稳定/快速吸附CO _{2提供重要信息。}