Single-atom iron on penta-graphene assisted with non-bonding interaction as superior demercurizer: A DFT exploration
Xiaoshuo Liu, Rui Wang, Tianfang Huang, Xinze Geng, Yifan Xu, Cong Chen, Chongchong Wu, Xunlei Ding, Yufeng Duan
Topics & Concepts
AdsorptionGrapheneDensity functional theoryMagnetismCovalent bondVacancy defectAtom (system on chip)Ab initioChemistryComputational chemistryMaterials sciencePhysical chemistryInorganic chemistryNanotechnologyCrystallographyOrganic chemistryPhysicsEmbedded systemQuantum mechanicsComputer scienceMercury impact and mitigation studiesAdsorption and biosorption for pollutant removalGraphene research and applications