title: Adsorption of uranyl species on hydroxylated titanium carbide nanosheet: A first-principles study.
abstract: In this work, hydroxylated titanium carbide Ti3C2(OH)2, a representative of the two-dimensional transition metal carbides, has been predicted to be an effective adsorbent for uranyl ions in aqueous environments for the first time using density functional theory simulations. The calculations revealed that the uranyl ion can strongly bind with Ti3C2(OH)2 nanosheet in aqueous solution regardless of the presence of anionic ligands such as OH(-), Cl(-) and NO3(-). The bidentate coordination of uranyl to the surface is energetically more favorable than other adsorption configurations, and the uranyl ion prefers to bind with the deprotonated O adsorption site rather than the protonated one on the hydroxylated surface. During the adsorption process, the chemical adsorption as well as the formation of hydrogen bonds is the dominant factor.
authors: School of Materials Science and Engineering, University of Science and Technology Beijing, 100083 Beijing, China; Laboratory of Nuclear Energy Chemistry and Key Laboratory for Biomedical Effects of Nanomaterials and Nanosafety, Institute of High Energy Physics, Chinese Academy of Sciences, 100049 Beijing, China.
authors: Yu-Juan
authors: YJ
authors: Zhang
authors: Laboratory of Nuclear Energy Chemistry and Key Laboratory for Biomedical Effects of Nanomaterials and Nanosafety, Institute of High Energy Physics, Chinese Academy of Sciences, 100049 Beijing, China.
authors: Jian-Hui
authors: JH
authors: Lan
authors: Laboratory of Nuclear Energy Chemistry and Key Laboratory for Biomedical Effects of Nanomaterials and Nanosafety, Institute of High Energy Physics, Chinese Academy of Sciences, 100049 Beijing, China.
authors: Lin
authors: L
authors: Wang
authors: Laboratory of Nuclear Energy Chemistry and Key Laboratory for Biomedical Effects of Nanomaterials and Nanosafety, Institute of High Energy Physics, Chinese Academy of Sciences, 100049 Beijing, China.
authors: Qun-Yan
authors: QY
authors: Wu
authors: Laboratory of Nuclear Energy Chemistry and Key Laboratory for Biomedical Effects of Nanomaterials and Nanosafety, Institute of High Energy Physics, Chinese Academy of Sciences, 100049 Beijing, China.
authors: Cong-Zhi
authors: CZ
authors: Wang
authors: Laboratory of Nuclear Energy Chemistry and Key Laboratory for Biomedical Effects of Nanomaterials and Nanosafety, Institute of High Energy Physics, Chinese Academy of Sciences, 100049 Beijing, China.
authors: Tao
authors: T
authors: Bo
authors: Laboratory of Nuclear Energy Chemistry and Key Laboratory for Biomedical Effects of Nanomaterials and Nanosafety, Institute of High Energy Physics, Chinese Academy of Sciences, 100049 Beijing, China; School of Radiological & Interdisciplinary Sciences and Collaborative Innovation Center of Radiation Medicine of Jiangsu Higher Education Institutions, Soochow University, 215123 Suzhou, China.
authors: Zhi-Fang
authors: ZF
authors: Chai
authors: Laboratory of Nuclear Energy Chemistry and Key Laboratory for Biomedical Effects of Nanomaterials and Nanosafety, Institute of High Energy Physics, Chinese Academy of Sciences, 100049 Beijing, China. Electronic address: shiwq@ihep.ac.cn.
authors: Wei-Qun
authors: WQ
authors: Shi
keywords: Adsorption mechanism; First-principles method; Hydroxylated titanium carbide nanosheet; Uranyl ion