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.