Computational Studies of the Interfacial and Surface Chemistry of Materials Using First-Principles Calculations

To meet the different demands and requirements for innovative applications in energy efficiency and electronic technologies, novel materials with advanced properties need to be developed. The typical materials discovery paradigm relies on trial and error-based research and intuition, which take years or even decades for new material to become a product that is ready for the market. The main focus of this work is to improve the fundamental understanding of the chemical processes at the atomic and molecular scale needed to engineer materials to function efficiently, cleanly and with enhanced physical properties. Many properties of materials are dictated by the chemical interactions of the material interfaces and surfaces. Thus, a detailed atomistic study of the interactions of the material interfaces and surfaces is essential for the efficient design and development of new materials. This work describes the efforts to provide chemical intuition to guide and accelerate the process of new materials design and development from two ab initio quantum mechanical modeling methodologies. In the first approach, molecular density functional theory (DFT) calculations were used to facilitate the design strategies and advancement of the metal-organic framework STAM-17-OEt for various applications, that include gas adsorption and separation. In the second approach, periodic DFT calculations were used to understand the mechanism for strong adhesion of epoxy on copper and copper oxide for the (100), (110) and (111) facets. The results presented here show how a detailed electronic structure calculations can be used to provide some insight into material structure-property relationships for efficient design and development of new materials.