Uranium adsorption on two-dimensional irradiation resistant MXenes from first-principles calculations

Yihan Wang; Jianming Xue; Ge Nie; Xun Guo

doi:10.1016/j.cplett.2020.137444

Uranium adsorption on two-dimensional irradiation resistant MXenes from first-principles calculations

Yihan Wang, Jianming Xue, Ge Nie, Xun Guo^*

^*Corresponding author for this work

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

29 Citations (Scopus)

Abstract

DFT calculation has been employed to study the adsorption properties of uranium on 2D MXene materials, including Ti₂C, V₂C and Cr₂C, along with the influence of surface functional groups. These MXenes exhibit excellent uranium adsorption capabilities, especially the theoretical capacity of U on Ti₂CO₂ can approach to 1890 mg/g. Their binding energies and adsorption capacities are sensitive to the type of surface decorations, indicating that this behavior might be controllable. Our calculations also imply that these MXenes have excellent irradiation tolerance, which makes them more promising to be used as potential candidates in the technique of nuclear fuel enrichment and reprocessing.

Original language	English
Article number	137444
Journal	Chemical Physics Letters
Volume	750
DOIs	https://doi.org/10.1016/j.cplett.2020.137444
Publication status	Published - Jul 2020
Externally published	Yes

Keywords

Density functional theory
MXene
Uranium adsorption

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10.1016/j.cplett.2020.137444

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title = "Uranium adsorption on two-dimensional irradiation resistant MXenes from first-principles calculations",

abstract = "DFT calculation has been employed to study the adsorption properties of uranium on 2D MXene materials, including Ti2C, V2C and Cr2C, along with the influence of surface functional groups. These MXenes exhibit excellent uranium adsorption capabilities, especially the theoretical capacity of U on Ti2CO2 can approach to 1890 mg/g. Their binding energies and adsorption capacities are sensitive to the type of surface decorations, indicating that this behavior might be controllable. Our calculations also imply that these MXenes have excellent irradiation tolerance, which makes them more promising to be used as potential candidates in the technique of nuclear fuel enrichment and reprocessing.",

keywords = "Density functional theory, MXene, Uranium adsorption",

author = "Yihan Wang and Jianming Xue and Ge Nie and Xun Guo",

note = "Publisher Copyright: {\textcopyright} 2020 Elsevier B.V.",

year = "2020",

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doi = "10.1016/j.cplett.2020.137444",

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T1 - Uranium adsorption on two-dimensional irradiation resistant MXenes from first-principles calculations

AU - Wang, Yihan

AU - Xue, Jianming

AU - Nie, Ge

AU - Guo, Xun

PY - 2020/7

Y1 - 2020/7

N2 - DFT calculation has been employed to study the adsorption properties of uranium on 2D MXene materials, including Ti2C, V2C and Cr2C, along with the influence of surface functional groups. These MXenes exhibit excellent uranium adsorption capabilities, especially the theoretical capacity of U on Ti2CO2 can approach to 1890 mg/g. Their binding energies and adsorption capacities are sensitive to the type of surface decorations, indicating that this behavior might be controllable. Our calculations also imply that these MXenes have excellent irradiation tolerance, which makes them more promising to be used as potential candidates in the technique of nuclear fuel enrichment and reprocessing.

AB - DFT calculation has been employed to study the adsorption properties of uranium on 2D MXene materials, including Ti2C, V2C and Cr2C, along with the influence of surface functional groups. These MXenes exhibit excellent uranium adsorption capabilities, especially the theoretical capacity of U on Ti2CO2 can approach to 1890 mg/g. Their binding energies and adsorption capacities are sensitive to the type of surface decorations, indicating that this behavior might be controllable. Our calculations also imply that these MXenes have excellent irradiation tolerance, which makes them more promising to be used as potential candidates in the technique of nuclear fuel enrichment and reprocessing.

KW - Density functional theory

KW - MXene

KW - Uranium adsorption

UR - http://www.scopus.com/inward/record.url?scp=85083456963&partnerID=8YFLogxK

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DO - 10.1016/j.cplett.2020.137444

M3 - Article

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SN - 0009-2614

VL - 750

JO - Chemical Physics Letters

JF - Chemical Physics Letters

M1 - 137444

ER -

Uranium adsorption on two-dimensional irradiation resistant MXenes from first-principles calculations

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Keywords

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