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The reduction reaction of turning Cr(VI) into Cr(III) by appropriate oxidantstogether with nanoscale catalysts in contaminated soil and water receivedsignificant amount of attention for its environmental benefits. Single-atomcatalysts (SACs), as an emergent new type of catalysts, show great potentialfor simultaneous adsorption for the Cr(VI) removal. In this work, weinvestigated the efficiency of 3d transitional metal (from Sc to Zn) SACs inadsorption for the Cr(VI) removal via a theoretical approach. DFT calculationswere used to measure the structural and energetic of Cr(VI) (H2CrO4 andCr2O72-) adsorption behavior on the SACs systems. The Ti-N-C has a goodperformance for the H2CrO4 and Cr2O72- removal and has important environmentalprotection significance for water purification. In addition, our results showthat the binding energy of the SACs systems for H2CrO4 adsorption is found tobe much less than that for Cr2O72- adsorption, indicating that reduction ofCr(VI) in Cr2O72- is energetically favorable than that of Cr(VI) in H2CrO4.

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