Effect of Cu doping on the catalytic activity of Fe3O4 in water-gas shift reactions. (9th February 2015)

• Record Type: Journal Article
• Authors: Fu, Zhaoming; Wang, Jinqi; Zhang, Na; An, Yipeng; Yang, Zongxian
• Is Part Of: International journal of hydrogen energy. Volume 40:Number 5(2015)
• Page Start: 2193
• Page End: 2198
• Publication Date: 2015-02-09
• Subjects: Hydrogen as fuel -- Periodicals; Hydrogène (Combustible) -- Périodiques; Hydrogen as fuel; Periodicals; 665.81
• DOI: 10.1016/j.ijhydene.2014.12.063
• Languages: English
• ISSNs: 0360-3199

Abstract

<abstract xml:lang="en" abstract-type="author" id="abs0010"> <title id="sectitle0010">Abstract</title> <sec> <p id="abspara0010">The effects of the addition of Cu to a Fe<sub>3</sub>O<sub>4</sub> catalyst on water-gas shift reactions (WGS) are investigated using first-principle calculations. To elucidate the doping effect, the adsorption of CO and H<sub>2</sub>O (the reactants in WGS) molecules is studied on the surfaces of pure Fe<sub>3</sub>O<sub>4</sub> and Cu doped Fe<sub>3</sub>O<sub>4</sub>. The results reveal that Cu dopants in the Fe<sub>3</sub>O<sub>4</sub>(1 1 1) surface are effective in enhancing the adsorption strength of CO molecules as well as in inhibiting excess water molecules from covering active sites. Simultaneously, it is found that Cu dopants improve the activity of the Fe ions adjacent to dopants for adsorbing both CO and H<sub>2</sub>O. Therefore, it is possible to control the adsorbance of CO and H<sub>2</sub>O to reach a proper proportion for WGS through changing the concentration of Cu promoters in the catalysts. The mechanism of doping effects is discussed based on the chemical bond theory and Bader charge analysis. Additionally, the co adsorption of CO and H<sub>2</sub>O is studied on pure and Cu doped Fe<sub>3</sub>O<sub>4</sub>(1 1 1) surfaces. The calculated results also suggest that doping of Cu atoms in Fe<sub>3</sub>O<sub>4</sub> would improve the stability of the reactants co adsorbed on catalysts, which is beneficial for the WGS reaction.</p> </sec> </abstract>