Thermodynamics of CO2adsorption on functionalized SBA-15 silica. NLDFT analysis of surface energetic heterogeneity
文献信息
Arnošt Zukal, Jacek Jagiello, Jana Mayerová, J. Čejka
Siliceous SBA-15 mesoporous molecular sieves were functionalized with different amounts of 3-aminopropyl-trimethoxysilane. To obtain a more detailed insight into the material properties of the prepared samples, their textural parameters were combined with results of thermal analysis. Adsorption isotherms of carbon dioxide on parent and functionalized SBA-15 were measured in the temperature range from 273 to 333 K. From the temperature dependence of CO2 isotherms the isosteric adsorption heats of CO2 were determined and discussed. Information about the surface energetic heterogeneity caused by tethered 3-aminopropyl groups were obtained from CO2 adsorption energy distributions calculated using the theoretical CO2 adsorption isotherms derived from the non-local density functional theory. The values of isosteric heats and the energy distributions of CO2 adsorption detect highly energetic sites and enabled quantification of their concentrations.
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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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