Carbon materials such as activated carbons are used as the electrodes of electrochemical capacitors, batteries, and devices for capacitive deionization, because of their high specific surface area, high electronic conductivity, and high chemical stability. Although there are abundant studies on the electrode/electrolyte interface, the state of the hydration of ions and its effects on the physical properties at the carbon-electrode/aqueous-electrolyte interface has not been fully understood. We performed molecular dynamics simulations to analyze the structural and thermodynamic behavior of aqueous electrolytes containing various cation species (Li+, Na+, K+, Cs+, Mg2+, Ca2+, Sr2+, or Ba2+) near a graphite electrode surface. For elucidating the ion specificity of the properties of those cation species at the molecular level, the influence of the ionic radius, the water structure-maker/breaker tendency, and the Hofmeister series are discussed.
Qualitative and quantitative evaluation of the edges and functional groups of carbon materials are essential for application to functional materials. The aim of this thesis is to establish those evaluation methods of them. In Chapter 1, the introduction, the edges and surface functional groups of carbon materials, and their conventional evaluation methods were described. In Chapter 2, the decomposition behavior of functional groups of ExCFs (Exfoliated Carbon Fibers) was investigated by using TPD (Temperature Programmed Desorption) and XPS measurements. Chapter 3 summarizes the application of the TPR (temperature-programmed reduction) method to evaluate the edge of carbon materials. Chapter 4 summarizes more detailed evaluation method of edges. In Chapter 5, the edges of variously oxidized carbon materials were evaluated.