Double graphitic-N doping for enhanced catalytic oxidation activity of carbocatalysts

Literature Information

Publication Date 2019-02-08
DOI 10.1039/C8CP07317A
Impact Factor 3.676
Authors

Xin Zhang, Shandong Yuan


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Abstract

Graphitic N (GrN) doping is an effective way to promote the catalytic oxidation activities of pristine graphene, but a low doping density still limits its practical use. Based on DFT calculations, a double graphitic N (GrN) doping method is proposed. When the two GrN atoms are located at two different but nearby hexatomic rings, the dissociation of O2 molecules is significantly facilitated and the subsequently formed oxygen groups remain active for SO2 oxidation. In contrast, if the two GrN atoms are located at the same hexatomic rings of graphene, sluggish carbonyl groups will be formed in spite of the dissociation of O2 molecules being extraordinarily preferred.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

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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