Mechanistic insights into CO2 reduction on Cu/Mo-loaded two-dimensional g-C3N4(001)
文献信息
Penghui Li, Fang Wang, Shiqian Wei, Xinyu Li
In this study, DFT-D calculations were performed to explore the role of Cu and Mo loading in the CO2 conversion mechanism on a two-dimensional g-C3N4(001) surface. The introduced transition metals, Cu and Mo, significantly changed the electron distribution and band structures of g-C3N4. Moreover, two possible mechanisms for the reduction of CO2 to CO have been discussed in detail. We found that the energy barriers of the two mechanisms were largely reduced by Cu and Mo loading, and the dominant reaction path changed on different transition metal-loaded surfaces. Cu/g-C3N4(001) prefers to directly dissociate CO2 into CO, whereas cis-COOH is the preferred product of CO2 reduction on Mo/g-C3N4(001). Considering the activation barrier and reaction route selectivity, Mo-doped g-C3N4(001) was identified as a promising candidate for CO2 conversion. It is concluded that suitable transition metal doping can efficiently reduce the energy barrier and control route selectivity along the reaction paths over the g-C3N4 surface. These findings could provide a helpful understanding of the CO2 reduction mechanisms and aid in the molecular design of novel g-C3N4 catalysts for CO2 conversion.
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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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