Quantum computing potentially offers orders of magnitude faster quantum-mechanical calculations for materials simulation at a much higher accuracy than classical ab-initio methods on conventional high-performance computers. It also allows true computational design of, e.g. new materials to improve catalytic processes or understanding of degradation phenomena on the atomistic level, which enables the knowledge-based optimization of load, process and operation conditions in devices like fuel cells. In this PhD thesis you will focus on the development and testing of hybrid quantum-classical workflows, simulation tools as well as quantum-algorithms. The research of relevant models for simulating industrially relevant materials on a near-term quantum computer is also part of your area of responsibility.