OPEN IN READ APP
JOURNAL ARTICLE

Initial Reduction of CO 2 on Pd-, Ru-, and Cu-Doped CeO 2 (111) Surfaces: Effects of Surface Modification on Catalytic Activity and Selectivity

Chen Guo, Shuxian Wei, Sainan Zhou, Tian Zhang, Zhaojie Wang, Siu-Pang Ng, Xiaoqing Lu, Chi-Man Lawrence Wu, Wenyue Guo
ACS Applied Materials & Interfaces 2017 August 9, 9 (31): 26107-26117
28718617
Surface modification by metal doping is an effective treatment technique for improving surface properties for CO2 reduction. Herein, the effects of doped Pd, Ru, and Cu on the adsorption, activation, and reduction selectivity of CO2 on CeO2 (111) were investigated by periodic density functional theory. The doped metals distorted the configuration of a perfect CeO2 (111) by weakening the adjacent Ce-O bond strength, and Pd doping was beneficial for generating a highly active O vacancy. The analyses of adsorption energy, charge density difference, and density of states confirmed that the doped metals were conducive for enhancing CO2 adsorption, especially for Cu/CeO2 (111). The initial reductive dissociation CO2 → CO* + O* on metal-doped CeO2 (111) followed the sequence of Cu- > perfect > Pd- > Ru-doped CeO2 (111); the reductive hydrogenation CO2 + H → COOH* followed the sequence of Cu- > perfect > Ru- > Pd-doped CeO2 (111), in which the most competitive route on Cu/CeO2 (111) was exothermic by 0.52 eV with an energy barrier of 0.16 eV; the reductive hydrogenation CO2 + H → HCOO* followed the sequence of Ru- > perfect > Pd-doped CeO2 (111). Energy barrier decomposition analyses were performed to identify the governing factors of bond activation and scission along the initial CO2 reduction routes. Results of this study provided deep insights into the effect of surface modification on the initial reduction mechanisms of CO2 on metal-doped CeO2 (111) surfaces.

Comments

You need to log in or sign up for an account to be able to comment.

No comments yet, be the first to post one!

Trending on Read

Available on the App Store

Available on the Play Store
Remove bar
Read by QxMD icon Read
28718617
×

Search Tips

Use Boolean operators: AND/OR

diabetic AND foot
diabetes OR diabetic

Exclude a word using the 'minus' sign

Virchow -triad

Use Parentheses

water AND (cup OR glass)

Add an asterisk (*) at end of a word to include word stems

Neuro* will search for Neurology, Neuroscientist, Neurological, and so on

Use quotes to search for an exact phrase

"primary prevention of cancer"
(heart or cardiac or cardio*) AND arrest -"American Heart Association"