In-silico design and mechanistic studies of clean-energy materials

New types of hydrogen storage devices are believed to be a cornerstone of the hydrogen economy. Boron-nitrogen nanotubes, which can store between 2-4% of their weight in H2, have been studied by computer simulations by several members of the India-Norway collaboration. Such simulations are challenging because of the large, near-macroscopic sizes of the nanotubes and the need for accurate calculation of the energies associated with interactions of H2 and the nanotubes. Major progress has been made on both these technical challenges and, at this point in time, a high-accuracy picture of nanotube-H2 interactions is close to being realized.

In-silico design of new functional materials is one of the most exciting emerging areas of modern computational chemistry. The goal of the present project is to obtain a fundamental understanding of the chemical and physical properties of molecules and ma terials that are important in designing new and more efficient photovoltaic cells, and materials for energy storage with a particular focus on materials based on nanotubes. An important component in the design of new photovoltaic-photoelectrochemical cell s is the detailed molecular mechanism for photochemical water splitting by metal-organic complexes. The goal of the project is to provide new insight that will help in making new and more efficient materials for solar energy conversion and energy storage. We will in particular focus on materials that can sustain triplet excitons, as power conversion efficiency of the PVCs can be improved if triplet excitons can be generated in materials, as they have much longer lifetimes and diffusion length. This will be achieved by developing computational methodologies capable of accurately modeling such effects, since many of the commonly used approximate computational models may not be reliable enough to provide results that can be of predictive value. These devel opments will be based on the established competence of the partners involved in state-specific multi-reference perturbation formalism (SS-MRPT, also known in the literature as Mk-MRPT) and in analytic derivative theory, respectively. These tools will be a pplied to investigate the mechanism of water splitting and will be used to take steps toward delineating the underlying design principles of a metal-organic water splitting photocatalyst. Particular attention will be devoted to unraveling the mechanistic details of oxygen evolution by the photosynthetic oxygen evolving center, as this system represents a valuable design model for new photovoltaic-photoelectrochemical systems.