Next Article in Journal
Patternable Poly(chloro-p-xylylene) Film with Tunable Surface Wettability Prepared by Temperature and Humidity Treatment on a Polydimethylsiloxane/Silica Coating
Previous Article in Journal
A Review of Mechanoluminescence in Inorganic Solids: Compounds, Mechanisms, Models and Applications
Article Menu
Issue 4 (April) cover image

Export Article

Open AccessArticle

Mechanism of Mercury Adsorption and Oxidation by Oxygen over the CeO2 (111) Surface: A DFT Study

National Engineering Laboratory for Biomass Power Generation Equipment, North China Electric Power University, Beijing 102206, China
Cain Department of Chemical Engineering, Louisiana State University, Baton Rouge, LA 70820, USA
Author to whom correspondence should be addressed.
Materials 2018, 11(4), 485;
Received: 8 February 2018 / Revised: 20 March 2018 / Accepted: 20 March 2018 / Published: 23 March 2018
(This article belongs to the Section Catalytic Materials)
PDF [49964 KB, uploaded 3 May 2018]


CeO2 is a promising catalytic oxidation material for flue gas mercury removal. Density functional theory (DFT) calculations and periodic slab models are employed to investigate mercury adsorption and oxidation by oxygen over the CeO2 (111) surface. DFT calculations indicate that Hg0 is physically adsorbed on the CeO2 (111) surface and the Hg atom interacts strongly with the surface Ce atom according to the partial density of states (PDOS) analysis, whereas, HgO is adsorbed on the CeO2 (111) surface in a chemisorption manner, with its adsorption energy in the range of 69.9–198.37 kJ/mol. Depending on the adsorption methods of Hg0 and HgO, three reaction pathways (pathways I, II, and III) of Hg0 oxidation by oxygen are proposed. Pathway I is the most likely oxidation route on the CeO2 (111) surface due to it having the lowest energy barrier of 20.7 kJ/mol. The formation of the HgO molecule is the rate-determining step, which is also the only energy barrier of the entire process. Compared with energy barriers of Hg0 oxidation on the other catalytic materials, CeO2 is more efficient at mercury removal in flue gas owing to its low energy barrier. View Full-Text
Keywords: Hg0 oxidation mechanism; surface oxygen; CeO2 (111) surface; DFT study Hg0 oxidation mechanism; surface oxygen; CeO2 (111) surface; DFT study

Graphical abstract

This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited (CC BY 4.0).

Share & Cite This Article

MDPI and ACS Style

Zhao, L.; Wu, Y.; Han, J.; Lu, Q.; Yang, Y.; Zhang, L. Mechanism of Mercury Adsorption and Oxidation by Oxygen over the CeO2 (111) Surface: A DFT Study. Materials 2018, 11, 485.

Show more citation formats Show less citations formats

Note that from the first issue of 2016, MDPI journals use article numbers instead of page numbers. See further details here.

Related Articles

Article Metrics

Article Access Statistics



[Return to top]
Materials EISSN 1996-1944 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert
Back to Top