当前位置: X-MOL 学术Sep. Purif. Technol. › 论文详情
Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)
Research on CO2 adsorption performances of metal-doped (Ca, Fe and Al) MgO
Separation and Purification Technology ( IF 8.6 ) Pub Date : 2021-07-20 , DOI: 10.1016/j.seppur.2021.119323
Pengbo Hu 1, 2 , Shujuan Wang 1, 2, 3 , Yuqun Zhuo 1, 2, 3
Affiliation  

Capturing CO2 from the atmosphere is key to solving the global warming problem/transforming it into chemical products. Therefore, in this study, CO2 adsorption features of Ca/Fe/Al doped MgO are investigated via density functional theory (DFT) calculations. With adsorption structures, adsorption energies, partial density of states (PDOS), electron cloud distribution and transition state (TS) processes, CO2 adsorption mechanisms of doped MgO for sustainable and recyclable utilization are clearly demonstrated. According to calculation results, the average CO2 adsorption energies of doped MgO increase in sequence of Ca-doping, Fe-doping and Al-doping, which corresponds to relevant chemical valence (+2 for Ca, +2/+3 for Fe and +3 for Al). In the meantime, it is discovered that the more doping atoms are embedded in MgO, the higher average CO2 adsorption energies of doped MgO are, which further verifies the adsorption enhancement effects of doping atoms. What is more, TS energy barriers of CO2 adsorbing on some sites of Al-doped MgO are calculated to investigate chemisorption structures being transformed into strong physisorption, which could help to cut down energy consumption during cyclic use of adsorbents. The results of this study would supply significant information for realizing massive and sustainable CO2 adsorption application of MgO in some industries.



中文翻译:

金属掺杂(Ca、Fe、Al)MgO对CO2吸附性能的研究

从大气中捕获 CO 2是解决全球变暖问题/将其转化为化学产品的关键。因此,在本研究中,通过密度泛函理论 (DFT) 计算研究了 Ca/Fe/Al 掺杂的 MgO 的CO 2吸附特性。通过吸附结构、吸附能、部分态密度 (PDOS)、电子云分布和过渡态 (TS) 过程,可以清楚地证明掺杂 MgO 的CO 2吸附机制可用于可持续和可回收利用。根据计算结果,平均 CO 2掺杂 MgO 的吸附能按 Ca 掺杂、Fe 掺杂和 Al 掺杂的顺序增加,这对应于相关的化学价(Ca 为 +2,Fe 为 +2/+3,Al 为 +3)。同时发现MgO中嵌入的掺杂原子越多,掺杂的MgO的平均CO 2吸附能越高,进一步验证了掺杂原子的吸附增强效果。更重要的是,计算了CO 2吸附在Al掺杂MgO某些位点上的TS能垒,以研究化学吸附结构转变为强物理吸附,这有助于降低吸附剂循环使用过程中的能耗。这项研究的结果将为实现大规模和可持续的 CO 2提供重要信息 MgO在某些行业的吸附应用。

更新日期:2021-07-28
down
wechat
bug