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

被引：211

作者：

Guo, Jianxin ^{[1
,2
]}

Peng, Qiuming ^{[1
]}

Fu, Hui ^{[1
]}

Zou, Guodong ^{[1
]}

Zhang, Qingrui ^{[3
]}

机构：

[1] Yanshan Univ, State Key Lab Metastable Mat Sci & Technol, Qinhuangdao 066004, Peoples R China

[2] Hebei Univ, Coll Phys Sci & Technol, Hebei Prov Key Lab Optoelect Informat Mat, Baoding 071002, Peoples R China

[3] Yanshan Univ, Sch Environm & Chem Engn, Hebei Key Lab Appl Chem, Qinhuangdao 066004, Peoples R China

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2015年 / 119卷 / 36期

关键词：

TRANSITION-METAL; ELECTRON LOCALIZATION; LEAD IONS; OXIDE; CARBIDES; ELEMENTS; FAMILY;

D O I：

10.1021/acs.jpcc.5b05426

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页码：20923 / 20930

页数：8

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