Tuning low-temperature CO oxidation activities via N-doping on graphene-supported three-coordinated nickle single-atom catalysts

Literature Information

Publication Date 2022-11-21
DOI 10.1039/D2CP04975A
Impact Factor 3.676
Authors

Tao Chen, Yujin Ji


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Abstract

Nitrogen doping is identified as an intriguing way to regulate graphene-supported single-atom catalysts (SACs) for heterogeneous catalysis. However, little theoretical effort has been directed towards exploring the activity trend in terms of N-doping level. In this study, we systematically investigated the N-doping effect on CO oxidation activities for graphene-supported three-coordinated Ni SACs (Ni–NxC3−x) in virtue of density functional theory (DFT) calculations and microkinetic modeling. We found that N-doping will shift the d-band center of single-atom Ni upwards, enhance the adsorption of intermediates, and tune the activation barrier to the overall reaction activities. Ni–N1C2 exhibits excellent catalytic performance with the highest total reaction rate comparable to that of noble metal SACs. These findings are helpful for understanding the N-doping influence and rationalizing the art of designing novel SACs for CO oxidation at low temperatures.

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Source Journal

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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