The adsorption of sulfur hexafluoride (SF6) by a transition metal-porphyrin structure embedded on the surface of graphene (MN4-graphene) was evaluated using first-principles density functional theory calculations by constructing the adsorption energy profile. The mutual balance between physisorption and chemisorption was assessed by analyzing the characteristics of the interaction between each central metal atom as an adsorption center and the SF6 molecule. CaN4- and CrN4-graphene had moderate adsorption energies of about -1.5 eV. The results indicate the feasibility of these species as reusable SF6 adsorbents, even under ambient conditions. This study provides deeper insight into the adsorption of SF6 and the potential of transition metal-porphyrin structures as SF6 capture materials for mitigating global warming.

中文翻译：

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嵌入不同触感石墨烯表面的过渡金属-卟啉结构对SF6的物理吸附和化学吸附

通过构建吸附能量分布，使用第一性原理密度泛函理论计算来评估嵌入石墨烯（MN4-石墨烯）表面的过渡金属 - 卟啉结构对六氟化硫（SF6）的吸附。通过分析作为吸附中心的每个中心金属原子与SF6分子之间相互作用的特征来评估物理吸附和化学吸附之间的相互平衡。CaN4- 和 CrN4-石墨烯具有大约 -1.5 eV 的中等吸附能。结果表明这些物质作为可重复使用的 SF6 吸附剂的可行性，即使在环境条件下也是如此。这项研究提供了对 SF6 的吸附和过渡金属 - 卟啉结构作为 SF6 捕获材料缓解全球变暖的潜力的更深入的了解。