Abstract
An improved understanding of the interactions of transition-metal (TM) nanoparticles with Lewis acids/bases will facilitate the design of more efficient catalysts. Therefore, Pt14, Pt13, Pt12, and ...
Highlights
During the past few decades, transition-metal nanoparticles have attracted massive attention due to their tunable physical and chemical properties
The strategy is based on analyzing Pt and Ni clusters using the quantum chemistry-based molecular surface property approach (MSPA), firmly rooted in electronic structure theory and often used to rationalize molecular, nanoparticle, and material surface reactivity.[7]
If we look at the average interaction energies from another point of view, it is obvious that Ni12 interacts more strongly than the Pt nanoparticles, regardless of the adsorbate
Summary
During the past few decades, transition-metal nanoparticles have attracted massive attention due to their tunable physical and chemical properties. This renders them widely applicable in various fields, such as catalysis, medical diagnosis, drug delivery, water filtration, and energy conversion.[1−6] The partially occupied d-orbitals and unpaired d-electrons in transition metals make them versatile and suitable for different kinds of catalytic processes. To ensure a sustainable future, economically and environmentally, it is essential to strive toward replacing rare elements by more abundant elements such as nickel (Ni), copper (Cu), and iron (Fe) Guidance in this transition can be provided from an understanding of nanoscale similarities and differences between various transition-metal catalysts. The strategy is based on analyzing Pt and Ni clusters using the quantum chemistry-based molecular surface property approach (MSPA), firmly rooted in electronic structure theory and often used to rationalize molecular, nanoparticle, and material surface reactivity.[7]
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