Capture and dissociation of dichloromethane on Fe, Ni, Pd and Pt decorated phosphorene

Based on first-principles density functional theory (DFT), the capture and dissociation of dichloromethane (CH₂Cl₂) on Fe, Ni, Pd and Pt decorated phosphorene have been investigated. The results show that all the four metal decorations can enhance the capture ability of phosphorene to CH₂Cl₂, and the dissociations of CH₂Cl₂ on the four metal decorated phosphorenes are exothermic. Especially for Fe-decorated case, the adsorption energy of CH₂Cl₂ is as high as −1.034 eV, and the reaction energy barrier of CH₂Cl₂ dissociated process is as low as 0.674 eV, suggesting that the Fe-decorated phosphorene could have potential application in the capture and dissociation of CH₂Cl₂.