期刊论文

Tang, X;Tan, J

英文

Surfaces and Interfaces

2468-0230

2024

50

104504

10.1016/j.surfin.2024.104504

CRediT authorship contribution statement Mingxuan Li: Writing – original draft, Formal analysis, Data curation. Xian Tang: Writing – review & editing, Supervision, acquisition, Conceptualization. Jie Tan: Writing – review & editing, Supervision, Investigation, Conceptualization. Guodong Cheng: Supervision, Software, Investigation, Conceptualization. Feihong Wu: Software, Resources, Investigation. Nan Zhou: Resources, Methodology, Investigation.

本校为第一且通讯机构

Functionalized two-dimensional materials have been widely explored as possible candidates to adsorb radioactive nuclide due to their large specific surface and tunable properties. In this work, single-sided fluorinated graphene (ssFG) with different fluorinated rates have been predicted to be an effective adsorbent for uranium atoms using density functional theory (DFT) simulations. The linear response method was used to obtain a more accurate Hubbard U value (3.1 eV) of the 5f orbital of the uranium atom. Our calculated results show that uranium atoms were energetically favorable adsorbed on ...