Universal transition state scaling relations for (de)hydrogenation over transition metals
文献信息
S. Wang, V. Petzold, V. Tripkovic, J. Kleis, E. M. Fernández, B. Hvolbæk, G. Jones, A. Toftelund, H. Falsig, M. Björketun, F. Studt, F. Abild-Pedersen, J. Rossmeisl, T. Bligaard
We analyse the transition state energies for 249 hydrogenation/dehydrogenation reactions of atoms and simple molecules over close-packed and stepped surfaces and nanoparticles of transition metals using Density Functional Theory. Linear energy scaling relations are observed for the transition state structures leading to transition state scaling relations for all the investigated reactions. With a suitable choice of reference systems the transition state scaling relations form a universality class that can be approximated with one single linear relation describing the entire range of reactions over all types of surfaces and nanoclusters.
期刊推荐

Atomization and Sprays

Chinese Journal of Chemistry

Bioorganic & Medicinal Chemistry Letters

Journal of Chemical Sciences

Bioorganic & Medicinal Chemistry

Journal of Asian Natural Products Research

Heteroatom Chemistry

Biocatalysis and Biotransformation

Critical Reviews in Solid State and Materials Sciences

Colloid Journal
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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.



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