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

doi:10.3390/inorganics10100150

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

Research output: Contribution to journal › Article › peer-review

2 Scopus citations

Abstract

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.

Original language	English
Article number	150
Journal	Inorganics
Volume	10
Issue number	10
DOIs	https://doi.org/10.3390/inorganics10100150
State	Published - Oct 2022
Externally published	Yes

Keywords

cadmium
capture mechanism
density functional theory
first principles calculation
iron-modified biochar

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10.3390/inorganics10100150

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title = "Capture Mechanism of Cadmium in Agricultural Soil Via Iron-Modified Graphene",

abstract = "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.",

keywords = "cadmium, capture mechanism, density functional theory, first principles calculation, iron-modified biochar",

author = "Hongrui Wang and Junping Hu and Wentao Zhou and Pan Long and Xin Ma and Feng Zhang and Yuping Wu and Xiongwei Wu and Jiayu Dai and Zhiqiang Fu",

note = "Publisher Copyright: {\textcopyright} 2022 by the authors.",

year = "2022",

month = oct,

doi = "10.3390/inorganics10100150",

language = "英语",

volume = "10",

journal = "Inorganics",

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TY - JOUR

T1 - Capture Mechanism of Cadmium in Agricultural Soil Via Iron-Modified Graphene

AU - Wang, Hongrui

AU - Hu, Junping

AU - Zhou, Wentao

AU - Long, Pan

AU - Ma, Xin

AU - Zhang, Feng

AU - Wu, Yuping

AU - Wu, Xiongwei

AU - Dai, Jiayu

AU - Fu, Zhiqiang

PY - 2022/10

Y1 - 2022/10

N2 - 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.

AB - 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.

KW - cadmium

KW - capture mechanism

KW - density functional theory

KW - first principles calculation

KW - iron-modified biochar

UR - http://www.scopus.com/inward/record.url?scp=85140584963&partnerID=8YFLogxK

U2 - 10.3390/inorganics10100150

DO - 10.3390/inorganics10100150

M3 - 文章

AN - SCOPUS:85140584963

SN - 2304-6740

VL - 10

JO - Inorganics

JF - Inorganics

IS - 10

M1 - 150

ER -

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

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Keywords

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