Density functional theory studies on the relative reactivity of chloroethenes on zerovalent iron

Environmental Science and Technology

Volumn 43, Issue 14, 2009, Pages 5443-5448

  Lim, Dong Hee ^a   Lastoskie, Christian M ^a  

^a UNIVERSITY OF MICHIGAN   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ARRHENIUS EQUATION; CHLOROETHENE; CHLOROETHENES; DECHLORINATED COMPOUNDS; DECHLORINATION RATE; DICHLOROETHENE; ENERGY PROFILE; GAS-PHASE DISSOCIATION; GAS-PHASE REACTIVITY; GENERALIZED GRADIENT APPROXIMATIONS; NUDGED ELASTIC BAND METHODS; PERCHLOROETHENE; PERIODIC DENSITY FUNCTIONAL THEORY; RATE-LIMITING STEPS; REACTION COORDINATES; RELATIVE REACTIVITIES; ROOM TEMPERATURE; TRANSITION STATE; TRICHLOROETHENE; VIBRATIONAL FREQUENCIES; ZERO-VALENT IRON;

ACTIVATION ENERGY; CHLORINE; DECHLORINATION; DISSOCIATION; ELECTRONIC PROPERTIES; RATE CONSTANTS; REACTION KINETICS; TRICHLOROETHYLENE;

DENSITY FUNCTIONAL THEORY;

CHLORINE; IRON; TETRACHLOROETHYLENE; TRICHLOROETHYLENE; VINYLIDENE CHLORIDE;

ACTIVATION ENERGY; CHLORINATED HYDROCARBON; CHLORINATION; DECHLORINATION; ELECTRICAL PROPERTY; GAS PHASE REACTION; IRON; REACTION RATE;

ARTICLE; CHEMICAL ANALYSIS; CHEMICAL REACTION; CHEMICAL STRUCTURE; CHLORINATION; CONFORMATIONAL TRANSITION; CONTROLLED STUDY; DECHLORINATION; DENSITY FUNCTIONAL THEORY; DISSOCIATION; ELECTRICITY; ENERGY YIELD; GAS; MOLECULAR IMAGING; REACTION TIME; ROOM TEMPERATURE; VIBRATION;

CHLORINE; ENVIRONMENTAL POLLUTANTS; IRON; MODELS, THEORETICAL; MOLECULAR STRUCTURE; TRICHLOROETHYLENE; WATER PURIFICATION;

EID: 67650456820     PISSN: 0013936X     EISSN: 15205851     Source Type: Journal    
DOI: 10.1021/es9003203     Document Type: Article

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