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The poor stability of organic-inorganic hybrid perovskites hinders its commercial application, which motivates a need for greater theoretical insight into its binding mechanism. To date, the binding mode of organic cation and anion inside organic-inorganic hybrid perovskites is still unclear and even contradictory. Therefore, in this work based on density functional theory (DFT), the binding mechanism between organic cation and anion was systematically investigated through electronic structure analysis including an examination of the electronic localization function (ELF), electron density difference (EDD), reduced density gradient (RDG), and energy decomposition analysis (EDA). The binding strength is mainly determined by Coulomb effect and orbital polarization. Based on the above analysis, a novel 2D linear regression descriptor that E

The release of mercury (Hg) species from coal-fired power plants has attracted increasing concern, and the development of an efficient and economical method to control Hg species emission from such plants is urgently required. Activated carbon is a compelling sorbent for the elimination of mercury species from flue gas, but the adsorption mechanism of mercuric oxide clusters on carbonaceous materials is still unclear. Therefore, the adsorption characteristics of mercuric oxide clusters on activated carbon were investigated systematically utilizing density functional theory in this work. It was found that mercuric oxide clusters are chemically adsorbed on activated carbon, and that the pre-adsorption of SO2 on the activated carbon leads to complicated mercuric oxide cluster adsorption behavior due to an irregular distribution of the electrostatic potential on the surface of the carbonaceous material. Thermodynamic analysis indicated that the adsorption energy of SO2 on activated carbon is lower than that of mercuric oxide clusters in the temperature range 298.15–1000 K. Competitive adsorption analysis suggested that mercuric oxide clusters are at least 108.11 times more likely than SO2 to be adsorbed on activated carbon.