Carbon-doped anatase titania nanoparticles: similarities and differences with respect to bulk and extended surface models
文献情報
Elena R. Remesal, Ángel Morales-García
C-Doping of titania nanoparticles is analyzed by using all-electron density functional theory-based calculations considering the (TiO2)84 nanoparticle as a realistic representative of nanoparticles in the scalable regime. Several sites are evaluated including substituting oxygen (CO) and titanium (CTi) sites as well as interstitial (Ci) situations. The formation energy of such a doped structure is studied as a function of the oxygen chemical potential (or oxygen partial pressure). Our calculations predict that low partial oxygen pressure favors the formation of C-doped (TiO2)84 NPs at oxygen and interstitial sites. For the former, the most stable situation is for O sites at the inner part of the nanoparticle. Interestingly, the substitution of O by C at facet sites requires formation energies as those reported in previous studies where the bulk anatase and surfaces models were considered. However, C-doping – at other low coordinated sites not presented in extended models – is even more favorable which shows the need to employ more realistic models for nanostructures involved in photocatalytic processes.
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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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