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DFT-D3 calculations of the charge-modulated CO2 capture of N/Sc-embedded graphyne: Compilation of some factors
Journal of CO2 Utilization ( IF 7.7 ) Pub Date : 2021-02-12 , DOI: 10.1016/j.jcou.2021.101469
Mohammad Hossein Darvishnejad , Adel Reisi-Vanani

The increasing greenhouse gases, including CO2 in the atmosphere, have a devastating effect on the ecosystem. Therefore, scientists are trying to provide new materials for CO2 capture, storage, and conversion. In this work, we consider CO2 capture behavior of N, Sc, and Sc/N embedded graphyne (GY) for neutral and negatively charge states by DFT-D3 calculations. It is found that in the most stable structures with single N (N1-GY) or Sc (Sc1-GY) and in Sc/N-GY, N and Sc atoms prefer to stand in the chains and the H1 sites of GY, respectively. Eads values of CO2 onto pristine GY (PGY) and N1-GY in neutral or negatively charged states are low (physisorption) (‒0.212 to ‒0.286 eV); while insertion of Sc causes that CO2 capture improves even in neutral state to ‒0.726 eV for Sc1-GY and promotes considerably in ‒2 e negatively charged Sc/N-GY1 up to ‒3.186 eV. It can say that synergistic effect of N and Sc insertion and ‒2 e negatively charged on the PGY causes a 1500% increasing of CO2 adsorption energy. Evaluation of the CO2 adsorption/desorption mechanism for negatively charged Sc1-GY and Sc/N-GY1 structures represents that choosing the proper charge state is very effective on the CO2 regeneration process.



中文翻译:

N / Sc嵌入的石墨烯的电荷调制CO 2捕获的DFT-D3计算:一些因素的汇总

不断增加的温室气体(包括大气中的CO 2)对生态系统具有破坏性影响。因此,科学家正在尝试提供用于CO 2捕获,储存和转化的新材料。在这项工作中,我们通过DFT-D3计算考虑了N,Sc和Sc / N嵌入式石墨烯(GY)对中性和负电荷状态的CO 2捕获行为。发现在具有单个N(N1-GY)或Sc(Sc1-GY)的最稳定结构中以及在Sc / N-GY中,N和Sc原子更倾向于分别位于GY的链和H1位点。E广告的CO 2在中性或带负电状态的原始GY(PGY)和N1-GY上的吸附(物理吸附)较低(‒0.212至‒0.286 eV);而插入Sc会导致即使在中性状态下,Sc1-GY的CO 2捕集率也会提高到0.726 eV,在‒ 2 e中带负电荷的Sc / N-GY1会明显提高到3.186 eV。它可以说N和钪插入和-2的该协同效应Ë上PGY负电荷导致1500%CO的增加2吸附能。对带负电荷的Sc1-GY和Sc / N-GY1结构的CO 2吸附/解吸机理的评估表明,选择合适的电荷状态对CO 2再生过程非常有效。

更新日期:2021-02-12
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