Fuel 216 (2018) 513–520 Contents lists available at ScienceDirect Fuel journal homepage: www.elsevier.com/locate/fuel Full Length Article Insights into the heterogeneous Hg oxidation mechanism by H O over 2 2 Fe O (0 0 1) surface using periodic DFT method 3 4 a, a a a a a Changsong Zhou , Hongmin Yang , Dongxu Qi , Jiaxing Sun , Jiamin Chen , Zhiyue Zhang , a b b Lin Mao , Zijian Song , Lushi Sun Engineering Laboratory of Energy System Process Conversion and Emission Reduction Technology of Jiangsu Province, School of Energy and Mechanical Engineering, Nanjing Normal University, 210042 Nanjing, China State Key Laboratory of Coal Combustion, Huazhong University of Science and Technology, 430074 Wuhan, China GR APHICAL A BSTRACT ARTICLE I NFO ABSTRACT Keywords: The gaseous oxidation process for Hg oxidation is regarded as an eﬃcient and low-cost option for mercury Mechanism control in solid fuel combustion devices. The heterogeneous Hg oxidation by gaseous H O over Fe O (0 0 1) 2 2 3 4 Hg surface was calculated using periodic density functional theory (DFT) method to gain a fundamental under- Density Functional Theory 0 standing of Hg oxidation mechanism on H O /Fe O (0
Fuel – Elsevier
Published: Mar 15, 2018
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