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Article

Capture Mechanism of Cadmium in Agricultural Soil Via Iron-Modified Graphene

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College of Agronomy, Hunan Agricultural University, Changsha 410128, China
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Department of Physics, National University of Defense Technology, Changsha 410128, China
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College of Resource and Environmental, Hunan Agricultural University, Changsha 410128, China
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Hunan Provincial Key Laboratory of Efficient and Clean Utilization of Manganese Resources, College of Chemistry and Chemical Engineering, Central South University, Changsha 410083, China
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School of Chemistry and Materials Science, Hunan Agricultural University, Changsha 410128, China
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School of Energy and Environment, Southeast University, Nanjing 211189, China
*
Authors to whom correspondence should be addressed.
Inorganics 2022, 10(10), 150; https://doi.org/10.3390/inorganics10100150
Received: 25 August 2022 / Revised: 19 September 2022 / Accepted: 20 September 2022 / Published: 22 September 2022
(This article belongs to the Section Inorganic Materials)
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 ([email protected]) 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 [email protected] for Cd but also provides a foundation and strategy for Cd reduction in agricultural soils. View Full-Text
Keywords: iron-modified biochar; cadmium; first principles calculation; capture mechanism; density functional theory iron-modified biochar; cadmium; first principles calculation; capture mechanism; density functional theory
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MDPI and ACS Style

Wang, H.; Hu, J.; Zhou, W.; Long, P.; Ma, X.; Zhang, F.; Wu, Y.; Wu, X.; Dai, J.; Fu, Z. Capture Mechanism of Cadmium in Agricultural Soil Via Iron-Modified Graphene. Inorganics 2022, 10, 150. https://doi.org/10.3390/inorganics10100150

AMA Style

Wang H, Hu J, Zhou W, Long P, Ma X, Zhang F, Wu Y, Wu X, Dai J, Fu Z. Capture Mechanism of Cadmium in Agricultural Soil Via Iron-Modified Graphene. Inorganics. 2022; 10(10):150. https://doi.org/10.3390/inorganics10100150

Chicago/Turabian Style

Wang, Hongrui, Junping Hu, Wentao Zhou, Pan Long, Xin Ma, Feng Zhang, Yuping Wu, Xiongwei Wu, Jiayu Dai, and Zhiqiang Fu. 2022. "Capture Mechanism of Cadmium in Agricultural Soil Via Iron-Modified Graphene" Inorganics 10, no. 10: 150. https://doi.org/10.3390/inorganics10100150

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