期刊
JOURNAL OF PHYSICAL CHEMISTRY C
卷 119, 期 36, 页码 20923-20930出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcc.5b05426
关键词
-
资金
- NSFC [51422105, 51578476]
- NSF of Hebei [E2015203404]
- Program for New Century Excellent Talents in University of Ministry of Education of China [NCET-12-0690]
- Heibei province scientific program [GCC2014058]
- Heibei Province Technology Foundation for Selected Overseas Chinese, Outstanding Youth Scholar and Youth Top-notch Talent Program
- High-Performance Computing Platform of Hebei University
The two-dimensional (2D) layered MXene (Ti3C2(OH)(x)F2-x) material can be alkalization intercalated to achieve heavy-metal ion adsorption. Herein the adsorption kinetics of heavy-metal ions and the effect of intercalated sites on adsorption have been interpreted by first-principles with density functional theory. When the coverage of the heavy-metal ion is larger than 1/9 monolayer, the two-dimensional alkalization-intercalated MXene (alk-MXene: Ti3C2(OH)(2)) exhibits strong heavy-metal ion absorbability. The hydrogen atoms around the adsorbed heavy-metal atom are prone to form a hydrogen potential trap, maintaining charge equilibrium. In addition, the ion adsorption efficiency of alk-MXene decreases due to the occupation of the F atom but accelerates by the intercalation of Li, Na, and K atoms. More importantly, the hydroxyl site vertical to the titanium atom shows a stronger trend of removing the metal ion than other positions.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据