Selective Remediation and Reduction of Cr(VI) to Cr(II) Using Carbon-Supported Co, Ni, and Zn Single-Atom Catalysts: A First-Principles Investigation.

ABSTRACT: Hexavalent chromium (Cr-(VI)) is a prevalent heavy metal contaminant in soil, exhibiting high biotoxicity and posing significant threats to both ecosystems and public health. Reducing Cr-(VI) to lower oxidation states without introducing an additional reducing agent is an effective strategy to mitigate its toxicity. However, the selective remediation and reduction of highly hazardous Cr-(VI) have been hampered by the absence of an appropriate catalyst with desired activity and a comprehensive molecular-level understanding of the underlying mechanisms. Herein, a two-dimensional N-doped graphene (N₄G) with a 3d transition metal as an active site was systemically investigated for reduction of Cr-(VI) to Cr-(II) using density functional theory (DFT) calculations. The results show th

SUBMITTER: Ye L 

PROVIDER: S-EPMC12547576 | biostudies-literature | 2025 Oct

REPOSITORIES: biostudies-literature