Density functional theory study of CO2 capture and storage promotion using manipulation of graphyne by 3d and 4d transition metals,International Journal of Quantum Chemistry

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Density functional theory study of CO2 capture and storage promotion using manipulation of graphyne by 3d and 4d transition metals
International Journal of Quantum Chemistry ( IF 2.3 ) Pub Date : 2020-06-24 , DOI: 10.1002/qua.26342
Mohammad Hossein Darvishnejad ₁ , Adel Reisi‐Vanani _{1,

2}

Affiliation

In this work, the electronic and structural properties of 3d and 4d transition metal (TM)‐decorated graphyne (GY) (TM‐GY) toward CO₂ adsorption were studied using the D3‐corrected density functional theory (DFT‐D3) method. Then, CO₂ capture and storage (CCS) of the most stable structures were investigated. Results show that the most stable site for all TM decoration is the center of the 12‐membered ring with various distances from carbon plane, and GY decorated with Ni and Zn from 3d and Zr and Cd from 4d TMs are also the most and the least stable, energetically with E_b of −5.834, −0.467, −6.181, and −0.963 eV, respectively. Evaluation of the adsorption behavior of CO₂ on TM‐GY reveals that the strongest adsorption energies belong to Cr and Mo‐GY (−1.502 and −1.117 eV, respectively), and for all 3d and 4d TMs, the horizontal direction of CO₂ is more stable, energetically. Increasing CO₂ molecules, step by step, on Cr and Mo‐GY shows that they can hold 13 and 18 CO₂ molecules with average E_ads of −0.374 and −0.330 eV/CO₂ and corresponding CO₂ storage capacities of 47.66 and 54.10 wt%, respectively. These findings show that Cr and Mo‐GY can be used in the future as suitable candidates for CCS applications.

中文翻译：

通过3d和4d过渡金属的石墨烯操纵进行CO2捕集和捕集的密度泛函理论研究。

在这项工作中，使用D3校正的密度泛函理论（DFT-D3）研究了3 d和4 d过渡金属（TM）装饰的石墨烯（GY）（TM-GY）对CO ₂吸附的电子和结构性质。方法。然后，研究了最稳定结构的CO ₂捕获和储存（CCS）。结果表明，最稳定的站点的所有TM装饰与来自碳平面不同的距离的12元环的中心，和GY饰以Ni和Zn的3 d和Zr和Cd从4层d的TM也是最和最不稳定，在能量上为E _b分别为-5.834，-0.467，-6.181和-0.963 eV。对CO ₂在TM‐GY上的吸附行为的评估表明，最强的吸附能属于Cr和Mo‐GY（分别为−1.502和−1.117 eV），并且对于所有3 d和4 d TM，其水平方向CO ₂在能量上更稳定。增加CO ₂分子，一步一步，对Cr和Mo-GY表明它们可容纳13和18 CO ₂分子与平均Ë_广告的-0.374和-0.330伏特/ CO ₂和相应的CO ₂存储容量分别为47.66和54.10 wt％。这些发现表明，Cr和Mo-GY将来可作为CCS应用的合适候选物。

更新日期：2020-08-03

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