Work

N-functionalized Ti2C MXene as high-performance adsorbent for strontium ions: a first-principles study

Year: 2023

Type: preprint

Abstract: Radionuclides sequestration through adsorption technology has attracted much attention due to its unique characters such as high removal efficiency, low cost, and ease of operation. In this work, the interaction mechanism of N-functionalized Ti2C MXene (Ti2CN2) as a potential adsorbent for the removal of strontium ions is investigated by using first principles method. Our results show that surface N atoms are connected to Sr ions by a robust chemical N-Sr bond, which provides a stronger interaction and greater capacity (1.291g g-1) of Sr ion adsorption on Ti2CN2 than Ti2C with other surficial groups O, F and OH. Furthermore, the thermal stability of the adsorption structure of Sr on Ti2CN2 with full layer coverage at room temperature is verified by using ab initio molecular dynamics simulations. Our results are expected to provide a new perspective for the design of MXene materials as adsorbent for radionuclide.

Source: arXiv (Cornell University)

DOI: 10.48550/arxiv.2303.05201

Authors: Qiu, Kaikai, Zhang, Yujuan, Wang, Lin, Wu, Mingyu, Jin, Jingyuan, Shi, Weiqun

Institutions: University of Science and Technology Beijing, Chinese Academy of Sciences, Institute of High Energy Physics

Language: English

Topic: MXene and MAX Phase Materials

Subfield: Materials Chemistry

Field: Materials Science

Domain: Physical Sciences

Open Access status: green

Funders: National Natural Science Foundation of China, University of Science and Technology Beijing, Fundamental Research Funds for the Central Universities

Award: 铀表面氢化孕育期机制的动力学蒙特卡罗模拟研究

OpenAlex ID: W4323925901

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Cited by: 1

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