Tailoring Pt-CeO 2 Interactions to Bypass Activity-Selectivity Trade-Off for C 2 H 2 Semi-Hydrogenation

CeO 2 -supported platinum-group metals with small nanoparticles allow fine-tuning of their electronic properties through enhanced electronic interactions with the support. Here, we modify the electronic properties of a Pt/CeO 2 catalyst with 1.5 nm Pt nanoparticles by varying the near-surface oxygen vacancy concentration. In-situ infrared, X-ray photoelectron, and X-ray absorption spectroscopies show that roomtemperature oxidation followed by re-reduction at 100 o C decreases near-surface oxygen vacancies by ∼3-fold without altering Pt size, resulting in ∼25-fold increase in C 2 H 2 hydrogenation turnover frequency while C 2 H 4 selectivity remains unchanged at ∼90%. These findings are exceptional for C 2 H 2 semi-hydrogenation since C 2 H 4 selectivity typically decreases with increasing C 2 H 2 activity due to the well-known linear scaling relationship and Brønsted-Evans-Polanyi relation. X-ray absorption spectroscopy and density functional theory calculations reveal that lowering subsurface oxygen vacancy concentration unevenly depletes Pt d -electron density, altering projected density of states exclusively for apex Pt sites. Competitive adsorption modeling reveals that apex Pt sites preferentially adsorb C 2 H 2 , while basal Pt sites favor C 2 H 4 , leading to a stronger effect on C 2 H 2 binding and resulting in the observed deviation from the typical activity-selectivity trade-off. Our study demonstrates that tailoring Pt-CeO 2 interactions enables site- and molecule-specific adsorption modulation to overcome the conventional activity–selectivity trade-off.

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Publication Details

Journal
ChemRxiv
Published
2026-10-29
DOI
https://doi.org/10.26434/chemrxiv.15011278/v1
Primary Topic
Catalytic Processes in Materials Science
Type
preprint

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preprint

Tailoring Pt-CeO 2 Interactions to Bypass Activity-Selectivity Trade-Off for C 2 H 2 Semi-Hydrogenation

Abhaya K. Datye, Sanjana Srinivas, Sagar Sourav, George Yan et al.
3 links
ChemRxiv
Catalytic Processes in Materials Science
preprint

Tailoring Pt-CeO 2 Interactions to Bypass Activity-Selectivity Trade-Off for C 2 H 2 Semi-Hydrogenation

Abhaya K. Datye, Sanjana Srinivas, Sagar Sourav, George Yan, Stephen Porter, Ayman M. Karim, Michael G. White, Hung‐Ling Yu, Eli Stavitski, Dionisios G. Vlachos, Md Raian Yousuf, Piaoping Yang, Matthew J. Bonney, David Calderon, Mohamed Eisa
preprint en

Abstract

CeO 2 -supported platinum-group metals with small nanoparticles allow fine-tuning of their electronic properties through enhanced electronic interactions with the support. Here, we modify the electronic properties of a Pt/CeO 2 catalyst with 1.5 nm Pt nanoparticles by varying the near-surface oxygen vacancy concentration. In-situ infrared, X-ray photoelectron, and X-ray absorption spectroscopies show that roomtemperature oxidation followed by re-reduction at 100 o C decreases near-surface oxygen vacancies by ∼3-fold without altering Pt size, resulting in ∼25-fold increase in C 2 H 2 hydrogenation turnover frequency while C 2 H 4 selectivity remains unchanged at ∼90%. These findings are exceptional for C 2 H 2 semi-hydrogenation since C 2 H 4 selectivity typically decreases with increasing C 2 H 2 activity due to the well-known linear scaling relationship and Brønsted-Evans-Polanyi relation. X-ray absorption spectroscopy and density functional theory calculations reveal that lowering subsurface oxygen vacancy concentration unevenly depletes Pt d -electron density, altering projected density of states exclusively for apex Pt sites. Competitive adsorption modeling reveals that apex Pt sites preferentially adsorb C 2 H 2 , while basal Pt sites favor C 2 H 4 , leading to a stronger effect on C 2 H 2 binding and resulting in the observed deviation from the typical activity-selectivity trade-off. Our study demonstrates that tailoring Pt-CeO 2 interactions enables site- and molecule-specific adsorption modulation to overcome the conventional activity–selectivity trade-off.

ChemRxiv
University of New Mexico (US), Brookhaven National Laboratory (US), University of Virginia (US), Stony Brook University (US), Virginia Tech (US), University of Delaware (US)
U.S. Department of Energy, Office of Science, Basic Energy Sciences, Brookhaven National Laboratory
Catalytic Processes in Materials Science
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