What question did this study set out to answer?

Investigate how oxygen deficiency, cluster size, and platinum doping affect the hydrogenation of ethylene on titanium oxide clusters.

April 10, 2026

Reactivity of Titanium Oxide Clusters in C 2 H 4 Hydrogenation: Effects of Oxygen Deficiency, Cluster Size, and Pt Doping

Key Points

Investigate how oxygen deficiency, cluster size, and platinum doping affect the hydrogenation of ethylene on titanium oxide clusters.
Utilized density functional theory to analyze catalytic processes.
Examined the effects of oxygen deficiency and cluster size on reactivity.
Assessed the impact of platinum doping on hydrogenation mechanisms.
Oxygen-deficient Ti3O5+ improved H2 activation and C═C hydrogenation.
Reactivity increased with cluster size until Ti4O7+, after which it saturated.
Platinum doping created a bifunctional interface, lowering reaction barriers significantly.

Abstract

ABSTRACT The catalytic hydrogenation of ethylene (C 2 H 4 ) on unsupported titanium oxide clusters (Ti x O y ) was investigated using density functional theory to examine the roles of oxygen deficiency, cluster size, and Pt doping. Oxygen‐deficient Ti 3 O 5 + generate localized centers that enhance H 2 activation and C═C hydrogenation, with Ti 3 O 5 + showing the lowest intrinsic barrier (2.09 eV). Reactivity improves with cluster size up to Ti 4 O 7 + and then saturates. Single‐atom Pt doping forms a bifunctional Pt–O interface that simplifies the mechanism and significantly lowers barriers. PtTi 3 O 5 follows a cooperative Pt–H/O–H pathway, while PtTi 4 O 7 exhibits a metal‐centered route with barriers as low as 0.60–0.81 eV. These results demonstrate that oxygen vacancies and Pt doping effectively tune Ti–O clusters toward noble‐metal‐like hydrogenation activity.

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Reactivity of Titanium Oxide Clusters in C 2 H 4 Hydrogenation: Effects of Oxygen Deficiency, Cluster Size, and Pt Doping

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