Capture Mechanism of Cadmium in Agricultural Soil Via Iron-Modified Graphene
Hongrui Wang,
Junping Hu,
Wentao Zhou,
Pan Long,
Xin Ma,
Feng Zhang,
Yuping Wu,
Xiongwei Wu,
Jiayu Dai,
Zhiqiang Fu
Affiliations
Hongrui Wang
College of Agronomy, Hunan Agricultural University, Changsha 410128, China
Junping Hu
College of Resource and Environmental, Hunan Agricultural University, Changsha 410128, China
Wentao Zhou
College of Agronomy, Hunan Agricultural University, Changsha 410128, China
Pan Long
College of Agronomy, Hunan Agricultural University, Changsha 410128, China
Xin Ma
Hunan Provincial Key Laboratory of Efficient and Clean Utilization of Manganese Resources, College of Chemistry and Chemical Engineering, Central South University, Changsha 410083, China
Feng Zhang
School of Chemistry and Materials Science, Hunan Agricultural University, Changsha 410128, China
Yuping Wu
School of Energy and Environment, Southeast University, Nanjing 211189, China
Xiongwei Wu
School of Chemistry and Materials Science, Hunan Agricultural University, Changsha 410128, China
Jiayu Dai
Department of Physics, National University of Defense Technology, Changsha 410128, China
Zhiqiang Fu
College of Agronomy, Hunan Agricultural University, Changsha 410128, China
Cadmium (Cd) contamination in agricultural soils has caused extensive concern to researchers. Biochar with iron-compound modifications could give rise to the synergistic effect for Cd restriction. However, the related capture mechanism based on physicochemical properties is unclear. In this study, first principles calculations are proposed to explore the adsorption ability and potential mechanism of the ferric hydroxide modified graphene (Fe@G) for capturing CdCl2. The simulation results show that the adsorption energy to CdCl2 could enhance to −1.60 eV when Fe(OH)3 is introduced on graphene. Subsequently, analyses of electronic properties demonstrated a significant electron transfer between Cd s-orbital and O p-orbital, thereby leading to strong adsorption energy. This theoretical study not only identifies a powerful adsorption material for Cd reduction in agricultural soils and reveals the capture mechanism of Fe@G for Cd but also provides a foundation and strategy for Cd reduction in agricultural soils.
