| 講演要旨： |
Computational chemistry is playing an increasingly important role for materials design and development. In the first part of the presentation, I will outline our effort to develop and utilize computational chemistry methods to identify carbon based materials capable of storing hydrogen via physical and chemical adsorption processes. For H2 physisorption, our main focus is on single walled carbon nanotubes. We show that H2 adsorption capacity and strength are strongly dependent on nanotube diameters and packing but less on nanotube chirality. The calculated diffusion coefficients are much higher than what has been reported for H2 in microporous materials such as zeolites, suggesting a superb transport property of these materials. For chemisorption, we have identified a series of polyaromatic compounds as hydrogen carriers. Some of these compounds can be liquefied and a novel storage concept was proposed, which suggests that using the organic liquids as hydrogen carriers would require little infrastructural change for the hydrogen economy. The predicted chemical and physical properties were validated by a series of experiments. In the second part of the presentation, I will present our recent studies using first-principle based atomistic simulations to aid novel materials design and development for semiconductor applications. We show that the state-of-the-art computational methods are a powerful tool for identifying compounds that serve as precursors for atomic layer deposition of metal films with desired chemical and physical properties and for developing a novel surface passivation technology for chemical vapor deposition and atomic layer deposition of copper films on semiconductor devices. |
