ArticleJournal of computational chemistry2025
Study of the Photoinduced Charge Injection in the Reaction Intermediate of the Dehydrogenation of Formic Acid on Palladium.
Article in Journal of computational chemistry, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
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1 citing paper in PubMed.
- Plasmon-Enhanced Asymmetry in the Charge Distribution Explains the Increased HThe journal of physical chemistry letters · 2025Article
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2 authors.
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Abstract
The production rate of hydrogen from formic acid on palladium is enhanced in the presence of an Au nanorod by irradiating the system at its plasmon frequency. Taking inspiration from this, we study here the effect of the shape of the Pd cluster (from Pd(111)) on the photoinduced charge injection into the HCOO moiety and adsorbed H, which are the reaction intermediates of the dehydrogenation of formic acid, upon irradiation with a pulse with a carrier frequency equal to the plasmon resonance of a (not included) Au nanorod. We simulate the electron/hole dynamics at frozen nuclei by propagating the time-dependent Schrödinger equation in the space of time-dependent density-functional-theory pseudo-eigenstates in the tight-binding approximation. We have taken into account a cluster with two layers of Pd and
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