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Insights into the Influence of CeO2Crystal Facet on CO2Hydrogenation to Methanol over Pd/CeO2Catalysts
Abstract
CeO 2 is an excellent potential material for CO 2 hydrogenation attributed to the highly tunable properties including metal–support interaction and abundant oxygen vacancy. In this work, four CeO 2 supports with structurally well-defined different shapes and crystal facets are hydrothermally prepared, and their effects on the composition of Pd species and oxygen vacancy over Pd/CeO 2 catalysts have been intensively investigated in the reduction of CO 2 to methanol. The 2Pd/CeO 2 -R (rods) shows the highest concentration and number of oxygen vacancies, where the (110) facet with high surface oxygen mobility and low oxygen vacancy formation energy is exposed over the CeO 2 -R surface. The oxygen mobility at the interface of (111) and (100) facets mainly observed on 2Pd/CeO 2 -P (polyhedrons) is higher than the single (111) and (100) facets mainly observed on 2Pd/CeO 2 -O (octahedrons) and 2Pd/CeO 2 -C (cubs), respectively. The presence of Pd highly promotes the formation of oxygen vacancies by providing dissociated H atoms to facilitate the removal of surface O in ceria support under a H 2 atmosphere. Both the Pd x Ce 1– x O δ solid solution dominated on CeO 2 -R and the PdO species dominated on CeO 2 -O are reduced to metallic Pd after reduction with 6–10 nm average particle size. As revealed by density functional theory (DFT) calculations, in contrast to the single Pd 0 atom on CeO 2 and the thermodynamically most unstable Pd x Ce 1− x O δ solid solution, the Pd 0 nanoparticles are the most stable species under the realistic reaction conditions. The 2Pd/CeO 2 -R shows the highest catalytic activity as the abundantly available oxygen vacancies function as CO 2 adsorption and activation sites. Moreover, oxygen vacancy reactivity is correlated with its formation energy. The lower formation energy facilitates the formation of oxygen vacancy; however, the reactivity of each oxygen vacancy is lower as the TOF oxygen vacancy of 2Pd/CeO 2 -O is 15 times as that of 2Pd/CeO 2 -R. Thus, a suitable oxygen vacancy formation energy is likely favorable for enhancing CO 2 reactivity. DFT calculations indicate that the CH 3 OH formation is most probably from the formate (HCOO*) pathway via the C–O bond cleavage in H 2 COOH*, with the reduction of HCOO* to HCOOH* as the rate-limiting step. These results would provide experimental and theoretical insights into the rational design of an effective catalyst for CO 2 hydrogenation.
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Metadata
- Authors
- Jiang, F., Wang, S., Liu, B., Liu, J., Wang, L., Xiao, Y., Xu, Y., & Liu, X.
- Venue
- ACS Catalysis
- Publisher
- American Chemical Society (ACS)
- Published
- 2020-09-10
- Volume
- 10
- Issue
- 19
- Pages
- 11493-11509
- ISSN
- 2155-5435 (ISSN-L)
- OpenAlex
- W3085777149
- Cited by
- 892
- References
- 63
- FWCI
- 16.72
- Type
- journal article
- Language
- en
- Open access
- closed
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