Chapters authored
Surface Science of Graphene-Based Monoliths and Their Electrical, Mechanical, and Energy Applications
Ceramic monoliths are applied in many insulating and high resistive engineering applications, but the energy application of ceramics monoliths is still vacant due to less conductivity of monolithic ceramics (for example, in silica- and alumina-based hybrids). This book chapter is a significant contribution in the graphene industry as it explains some novel and modified fabrication techniques for ceramics-graphene hybrids. The improved physical properties may be used to set ceramics-graphene hybrids as a standard for electrical, mechanical, thermal, and energy applications. Further, silica-rGO hybrids may be used as dielectric materials for high-temperature applications due to improved dielectric properties. The fabricated nano-assembly is important for a technological point of view, which may be further applied as electrolytes, catalysts, and conductive, electrochemically active, and dielectric materials for the high-temperature applications. In the end, this chapter discussed porous carbon as a massive source of electrochemical energy for supercapacitors and lithium-ion batteries. Carbon materials which are future of energy storage devices because of their ability to store energy in great capacity, so sustainability through smart materials got a huge potential, so hereby keeping in view all the technological aspects, this chapters sums up important contribution of graphene and porous carbon for applied applications.
Part of the book: 21st Century Surface Science
Fundamentals of Density Functional Theory: Recent Developments, Challenges and Future Horizons
Density Functional Theory (DFT) is a powerful and commonly employed quantum mechanical tool for investigating various aspects of matter. The research in this field ranges from the development of novel analytical approaches focused on the design of precise exchange-correlation functionals to the use of this technique to predict the molecular and electronic configuration of atoms, molecules, complexes, and solids in both gas and solution phases. The history to DFT’s success is the quest for the exchange-correlation functional, which utilizes density to represent advanced many-body phenomena inside one element formalism. If a precise exchange-correlation functional is applied, it may correctly describe the quantum nature of matter. The estimated character of the exchange-correlation functional is the basis for DFT implementation success or failure. Hohenberg-Kohn established that every characteristic of a system in ground state is a unique functional of its density, laying the foundation for DFT, which is being utilized to explore the novelty of materials. This chapter is aimed to present an overview of DFT by explaining the theoretical background, commonly used approximations as well as their recent developments and challenges faced along-with new horizons.
Part of the book: Density Functional Theory