Screening of electrocatalytic materials for hydrogen evolution
Literature Information
Mårten E. Björketun, Alexander S. Bondarenko, Billie L. Abrams, Ib Chorkendorff, Jan Rossmeisl
A general scheme for high-throughput screening of electrocatalysts is presented. By systematically exploiting a collection of theoretical and experimental materials databases, supplemented with quantum mechanical calculations, it locates systems that meet a set of pre-imposed selection criteria. As an example, the scheme is used to identify a binary “substrate-overlayer” electrocatalytic system for the hydrogen evolution reaction. The best catalysts found in this screening are based on Cu and W. The hydrogen evolution activity of W–Cu catalysts is evaluated by means of cyclic voltammetry. It turns out to be considerably more active than any of its constituents, pure W and Cu.
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Source Journal
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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