A theoretical insight into a feasible strategy for the fabrication of borophane
文献情報
Gangqiang Qin, Aijun Du, Qiao Sun
Borophane, hydrogenated borophene, is an ideal material for nanoelectronic applications because of its high stability and its excellent mechanical and electronic properties. However, the fabrication of borophane has not been realized. Through a comprehensive density functional theoretical study, we propose a novel and feasible strategy for the fabrication of borophane, which is accomplished through an electrochemical method by modulating the charge that the borophene carries to activate hydrogen molecule decomposition on it. Our computational results show that by modulating the charge state of borophene, the energy barrier of H2 dissociation on it can be dramatically reduced to 0.27 eV, and the reaction is exothermic by 2.08 eV. This study demonstrates that the reaction of hydrogen decomposition on charged borophene to produce borophane is kinetically and thermodynamically feasible. In addition, the modulation of the charge state of borophene is feasible and less energy consuming due to its metallic character.
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掲載誌
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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