论文标题
3D过渡金属单原子催化涉及CR（VI）的突出吸附性能：第一个主要研究
The 3d Transition Metal Single Atom Catalysis for Prominent Adsorption Performance Towards Cr(VI) : A First Principle Study
论文作者
论文摘要
通过适当的氧化剂以及受污染的土壤和水中的纳米级催化剂，将CR（VI）转化为Cr（III）的减少反应受到了其环境益处的极大关注。单原子催化剂（SAC）作为一种新型的新型催化剂，在CR（VI）去除的同时吸附显示出很大的潜力。在这项工作中，我们通过理论方法调查了3D过渡金属（从SC到Zn）SACS的CR（VI）去除的效率。 DFT计算用于测量SACS系统上CR（VI）（H2CRO4和CR2O72-）吸附行为的结构和能量。 Ti-n-C对于H2CRO4和CR2O72-拆卸具有良好的性能，并且具有重要的环境保护意义。此外，我们的结果表明，发现H2CRO4吸附的SACS系统的结合能比CR2O72-吸附的结合能小得多，这表明CR2O72-中Cr（VI）的降低比H2CRO4中的Cr（VI）的CR能量有利。
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.
