Adsorption of uranyl species on hydroxylated titanium carbide nanosheet: A first-principles study

Journal of Hazardous Materials

Volumn 308, Issue , 2016, Pages 402-410

  Zhang, Yu Juan ^a,b   Lan, Jian Hui ^b   Wang, Lin ^b   Wu, Qun Yan ^b   Wang, Cong Zhi ^b   Bo, Tao ^b   Chai, Zhi Fang ^b,c   Shi, Wei Qun ^b  

^a UNIVERSITY OF SCIENCE AND TECHNOLOGY BEIJING   (China)

^b INSTITUTE OF HIGH ENERGY PHYSICS   (China)

^c SOOCHOW UNIVERSITY   (China)

Author keywords

Adsorption mechanism; First principles method; Hydroxylated titanium carbide nanosheet; Uranyl ion

Indexed keywords

BINS; CALCULATIONS; CARBIDES; DENSITY FUNCTIONAL THEORY; HYDROGEN BONDS; HYDROXYLATION; IONS; NANOSHEETS; SOLUTIONS; TITANIUM; TITANIUM CARBIDE; TRANSITION METAL COMPOUNDS; TRANSITION METALS; URANIUM; URANIUM ALLOYS; URANIUM COMPOUNDS;

ADSORPTION MECHANISM; BIDENTATE COORDINATION; DENSITY FUNCTIONAL THEORY SIMULATIONS; FIRST PRINCIPLES METHOD; FIRST-PRINCIPLES STUDY; HYDROXYLATED SURFACES; TRANSITION METAL CARBIDE; URANYL IONS;

ADSORPTION;

NANOSHEET; TITANIUM CARBIDE; UNCLASSIFIED DRUG; URANYL ION;

ADSORPTION; AQUEOUS SOLUTION; CARBON; ION EXCHANGE; LIGAND; NANOPARTICLE; OXIDE; TITANIUM; TRANSITION ELEMENT; URANIUM;

ADSORPTION KINETICS; AQUEOUS SOLUTION; ARTICLE; CHEMICAL INTERACTION; CORRELATION FUNCTION; DENSITY FUNCTIONAL THEORY; DISPERSION; HYDROGEN BOND; HYDROXYLATION; MOLECULAR DYNAMICS; PROTON TRANSPORT; QUANTUM MECHANICS; SOLVATION; SOLVENT EFFECT; SURFACE PROPERTY;

EID: 84956951794     PISSN: 03043894     EISSN: 18733336     Source Type: Journal    
DOI: 10.1016/j.jhazmat.2016.01.053     Document Type: Article

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