DOI: 10.1063/1.3692292. A DFT+U study of acetylene selective hydrogenation on oxygen defective anatase (101) and rutile (110) TiO2 supported Pd4 cluster

A DFT+U study of acetylene selective hydrogenation on oxygen defective anatase (101) and rutile (110) TiO2 supported Pd4 cluster

10.1063/1.3692292

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

The reaction mechanisms for selective acetylene hydrogenation on three different supports, Pd4 cluster, oxygen defective anatase (101), and rutile (110) titania supported Pd4, cluster are studied using the density functional theory calculations with a Hubbard U correction (DFT+U). The present calculations show that the defect anatase support binds Pd4 cluster more strongly than that of rutile titania due to the existence of Ti3+ in anatase titania. Consequently, the binding energies of adsorbed species such as acetylene and ethylene on Pd4 cluster become weaker on anatase supported catalysts compared to the rutile supported Pd4 cluster. Anatase catalyst has higher selectivity of acetylene hydrogenation than rutile catalyst. On the one hand, the activation energies of ethylene formation are similar on the two catalysts, while they vary a lot on ethyl formation. The rutile supported Pd catalyst with lower activation energy is preferable for further hydrogenation. On the other hand, the relatively weak adsorption energy of ethylene is gained on anatase surface, which means it is easier for ethylene desorption, hence getting higher selectivity. For further understanding, the energy decomposition method and micro-kinetic analysis are also introduced.

Bibliography

Yang, J., Lv, C.-Q., Guo, Y., & Wang, G.-C. (2012). A DFT+U study of acetylene selective hydrogenation on oxygen defective anatase (101) and rutile (110) TiO2 supported Pd4 cluster. The Journal of Chemical Physics, 136(10).

Authors 4

Jie Yang (first)
Cun-Qin Lv (additional)
Yong Guo (additional)
Gui-Chang Wang (additional)

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Dates

Type	When
Created	13 years, 5 months ago (March 15, 2012, 11:21 a.m.)
Deposited	2 years, 2 months ago (June 25, 2023, 6:32 p.m.)
Indexed	4 weeks, 1 day ago (July 30, 2025, 6:58 a.m.)
Issued	13 years, 5 months ago (March 13, 2012)
Published	13 years, 5 months ago (March 13, 2012)
Published Online	13 years, 5 months ago (March 13, 2012)
Published Print	13 years, 5 months ago (March 14, 2012)

Funders 1

National Natural Science Foundation of China 10.13039/501100001809
Region: Asia
gov (National government)
Labels11
1. Chinese National Science Foundation
2. Natural Science Foundation of China
3. National Science Foundation of China
4. NNSF of China
5. NSF of China
6. 国家自然科学基金委员会
7. National Nature Science Foundation of China
8. Guójiā Zìrán Kēxué Jījīn Wěiyuánhuì
9. NSFC
10. NNSF
11. NNSFC
Awards2
1. 20673063
2. 20273034

BibTeX

@article{Yang_2012, title={A DFT+U study of acetylene selective hydrogenation on oxygen defective anatase (101) and rutile (110) TiO2 supported Pd4 cluster}, volume={136}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.3692292}, DOI={10.1063/1.3692292}, number={10}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Yang, Jie and Lv, Cun-Qin and Guo, Yong and Wang, Gui-Chang}, year={2012}, month=mar }

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