Theoretical Study on the Adsorption of Hexavalent Chromium by Metal-Modified and Nitrogen-Doped Carbon Materials

IF 3.7 2区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Langmuir Pub Date : 2024-12-23 DOI:10.1021/acs.langmuir.4c03727

Qianqian Yin, Yuanhe Gao, Wenbo Zhang, Ruikun Wang, Xiaoxun Zhu, Xiaoxia Gao, Peng Gao, Kai Ma

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引用次数: 0

Abstract

Cr(VI) can cause great harm to human beings and the environment and often exists in the form of HCrO₄̅ in aqueous environments. The adsorption characteristics of HCrO₄̅ on nitrogen-doped and iron–nickel-modified carbon substrates were systematically investigated using first principles. The properties of electron transfer and orbital hybridization of the substrates and HCrO₄̅ during the adsorption process were analyzed by electron deformation density and density of states. The electrons were donated by the metal atoms and gained by the oxygen atoms involved in the adsorption of HCrO₄^–. The binding energies of the substrates and metal atoms were larger than the cohesive energies of the metal atoms, indicating excellent structural stability. Both mono- and bimetallic modifications of the carbon materials by Fe/Ni were favorable for the adsorption of HCrO₄^–. The increased number of doped nitrogen atoms could promote the adsorption. Among them, (Fe,Ni)/N–C possesses the optimal adsorption of HCrO₄^–, with an adsorption energy of −4.64 eV. This is mainly attributed to the fact that the Fe–Ni bimetallic atoms simultaneously participate in the electron transfer and orbital hybridization, providing a new perspective for the adsorption of Cr(VI) on bimetallic-modified substrates.

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来源期刊

Langmuir 化学-材料科学：综合

CiteScore

6.50

自引率

10.30%

发文量

1464

审稿时长

2.1 months

期刊介绍： Langmuir is an interdisciplinary journal publishing articles in the following subject categories: Colloids: surfactants and self-assembly, dispersions, emulsions, foams Interfaces: adsorption, reactions, films, forces Biological Interfaces: biocolloids, biomolecular and biomimetic materials Materials: nano- and mesostructured materials, polymers, gels, liquid crystals Electrochemistry: interfacial charge transfer, charge transport, electrocatalysis, electrokinetic phenomena, bioelectrochemistry Devices and Applications: sensors, fluidics, patterning, catalysis, photonic crystals However, when high-impact, original work is submitted that does not fit within the above categories, decisions to accept or decline such papers will be based on one criteria: What Would Irving Do? Langmuir ranks #2 in citations out of 136 journals in the category of Physical Chemistry with 113,157 total citations. The journal received an Impact Factor of 4.384*. This journal is also indexed in the categories of Materials Science (ranked #1) and Multidisciplinary Chemistry (ranked #5).