Adsorption of water molecules on partially oxidized graphite surfaces: a molecular dynamics study of the competition between OH and COOH sites,‡
文献信息
Sylvain Picaud, Barbara Collignon, Paul N. M. Hoang, Jean-Claude Rayez
In this paper, molecular dynamic simulations are used to study the adsorption of water molecules on partially oxidized graphite surfaces containing COOH and OH sites. More specially, the competition between the OH and COOH sites with respect to water adsorption is characterized at three different temperatures (200, 250 and 300 K). The simulations show a strong preferential clustering of the water molecules around the COOH sites irrespective of the temperature. The present results also show that the OH sites can influence the water adsorption process at high temperature, if their local density on the surface is sufficiently large. In this situation, the dynamics of the adsorption process is shown to depend on the distribution of these OH sites on the surface. These results give insights into the water adsorption mechanisms on oxidized graphite surfaces constituting, for example, black carbons or soot particles emitted by aircraft.
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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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