Clustering of metal dopants in defect sites of graphene-based materials

Literature Information

Publication Date 2021-12-10
DOI 10.1039/D1CP05008G
Impact Factor 3.676
Authors

Krista G. Steenbergen, Nicola Gaston, Beate Paulus


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Abstract

Single-atom catalysts are promising candidates for many industrial reactions. However, making true single-atom catalysts is an experimental dilemma, due to the difficulty of keeping dopant single atoms stable at temperature and under pressure. This difficulty can lead to clustering of the metal dopant atoms in defect sites. However, the electronic and geometric structure of sub-nanoscale clusters in single-atom defects has not yet been explored. Furthermore, recent studies have proven sub-nanoscale clusters of dopants in single-atom defect sites can be equally good or better catalysts than their single-atom counterparts. Here, a comprehensive DFT study is undertaken to determine the geometric and electronic structure effects that influence clustering of noble and p-block dopants in C3- and N4-defect sites in graphene-based systems. We find that the defect site is the primary driver in determining clustering dynamics in these systems.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
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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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