Статья

Heavy-Metal Adsorption Behavior of Two-Dimensional Alkalization-Intercalated MXene by First-Principles Calculations

Jianxin GuoHebei Provincial Key Lab of Optoelectronic Information Materials, College of Physics Science and Technology, Hebei University, Baoding 071002, PR ChinaQiuming PengState Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 066004, PR ChinaHui FuState Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 066004, PR ChinaGuo‐Dong ZouState Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 066004, PR ChinaQingrui ZhangHebei Key Laboratory of Applied Chemistry, School of Environmental and Chemical Engineering, Yanshan University, Qinhuangdao 066004, PR China

2015en

ABI

Аннотация

The two-dimensional (2D) layered MXene (Ti3C2(OH)xF2–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.

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Идентификаторы

DOI: 10.1021/acs.jpcc.5b05426

Цитирования и источники

Цитирований: 3Использованных источников: 0

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