The 3d Transition Metal Single Atom Catalysis for Prominent Adsorption Performance Towards Cr(VI) : A First Principle Study

Abstract: The reduction reaction of turning Cr(VI) into Cr(III) by appropriate oxidants together with nanoscale catalysts in contaminated soil and water received significant amount of attention for its environmental benefits. Single-atom catalysts (SACs), as an emergent new type of catalysts, show great potential for simultaneous adsorption for the Cr(VI) removal. In this work, we investigated the efficiency of 3d transitional metal (from Sc to Zn) SACs in adsorption for the Cr(VI) removal via a theoretical approach. DFT calculations were used to measure the structural and energetic of Cr(VI) (H2CrO4 and Cr2O72-) adsorption behavior on the SACs systems. The Ti-N-C has a good performance for the H2CrO4 and Cr2O72- removal and has important environmental protection significance for water purification. In addition, our results show that the binding energy of the SACs systems for H2CrO4 adsorption is found to be much less than that for Cr2O72- adsorption, indicating that reduction of Cr(VI) in Cr2O72- is energetically favorable than that of Cr(VI) in H2CrO4.