Can metal-free silicon-doped hexagonal boron nitride nanosheets and nanotubes exhibit activity toward CO oxidation?
文献情報
Sen Lin, Xinxin Ye, Jing Huang
Si-doped hexagonal boron nitride nanosheets (Si-BNNS) and nanotubes (Si-BNNT) have been investigated by first-principle methods. The strong interaction between the silicon atom and the hexagonal boron nitride nanosheet or nanotube with a boron vacancy indicates that such nanocomposites should be very stable. The significant charge transfer from the Si–BNNS substrate to the O2 molecule, which could occupy the antibonding 2π* orbitals of O2, results in the activation of the adsorbed O2. The catalytic activity of the Si–BNNS for CO oxidation is explored and the calculated barrier (0.29 eV) of the reaction CO + O2 → CO2 + O is much lower than those on the traditional noble metals. This opens a new avenue to fabricate low cost and high activity boron nitride-based metal-free catalysts.
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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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