Exploring similarities in reactivity of superatom species: a combined theoretical and experimental investigation
Literature Information
Eric C. Tyo, Melanie Nöβler, Sabine Rabe, Christopher L. Harmon, Roland Mitrić, A. W. Castleman, Jr.
The replacement of group 10-based materials by superatoms has gained great attention due to studies presenting similarities in electronic character and reactive nature between pairs. The current study extends the concept to systems of larger and varied composition as the pairs PdO+ and ZrO2+ as well as NiO+ and TiO2+ are interacted with C2H4 and CO through DFT calculations and guided-ion-beam mass spectrometry. It is determined that the pairs readily oxidize C2H4 while oxygen transfer is limited towards CO. Interestingly, within the reaction profiles for oxidation of C2H4 by PdO+ and NiO+, a spin crossover is observed which greatly increases the exothermicity of the process. This investigation presents a major step in identifying replacements for expensive group 10 metals in catalytic materials.
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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.














