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Updated: Jun 21, 2026
11:14
Two-way Valorization of Blast Furnace Slag: Synthesis of Precipitated Calcium Carbonate and Zeolitic Heavy Metal Adsorbent
Published on: February 21, 2017
Interactions of hydrogen with CeO(2).
K Sohlberg1, S T Pantelides, S J Pennycook
1Department of Chemistry, Drexel University, Philadelphia, PA 19104, USA.
Journal of the American Chemical Society
|July 6, 2001
Summary
Hydrogen spontaneously interacts with ceria below 665 K, forming hydroxyl groups within the bulk material. This study clarifies hydrogen
Area of Science:
- Materials Science
- Surface Chemistry
- Computational Chemistry
Background:
- Interactions between hydrogen and ceria are experimentally studied.
- A key dispute concerns whether hydrogen atoms chemisorb on ceria surfaces or enter the bulk.
Purpose of the Study:
- To resolve the dispute regarding hydrogen's location in ceria.
- To determine the conditions under which hydrogen uptake by ceria is spontaneous.
Main Methods:
- First-principles calculations were employed.
- Thermodynamic arguments were integrated with computational results.
Main Results:
- Hydrogen uptake by ceria is spontaneous below 665 K.
- Bulk hydrogen forms hydroxyl groups and causes lattice expansion.
- Predicted values for hydrogen content, OH frequency, and lattice expansion align with experimental data.
Conclusions:
- Hydrogen atoms spontaneously enter the bulk of ceria below 665 K.
- The formation of hydroxyl groups and lattice expansion are key indicators of bulk hydrogen incorporation.
- The findings reconcile computational predictions with experimental observations.
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