Oxidation mechanism of elemental mercury by HCl over MnO2 catalyst: Insights from first principles

Chemical Engineering Journal

Volumn 280, Issue , 2015, Pages 354-362

  Zhang, Bingkai ^a   Liu, Jing ^a   Yang, Yingju ^a   Chang, Ming ^b  

^a HUAZHONG UNIVERSITY OF SCIENCE AND TECHNOLOGY   (China)

^b WUHAN UNIVERSITY OF TECHNOLOGY   (China)

Author keywords

Density functional theory; HCl; Mercury; MnO2; Oxidation mechanism

Indexed keywords

CALCULATIONS; CATALYST ACTIVITY; CATALYTIC OXIDATION; DENSITY FUNCTIONAL THEORY; DISSOCIATION; ENERGY BARRIERS; MANGANESE OXIDE; MERCURY COMPOUNDS; OXIDATION; WATER POLLUTION CONTROL;

DISSOCIATIVE CHEMISORPTION; HIGH-ENERGY BARRIERS; LANGMUIR HINSHELWOOD MECHANISM; MNO2; OXIDATION MECHANISMS; OXIDATION REACTIONS; PERIODIC DENSITY FUNCTIONAL THEORY CALCULATIONS; RATE DETERMINING STEP;

MERCURY (METAL);

EID: 84935005855     PISSN: 13858947     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cej.2015.06.056     Document Type: Article

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