The grant, awarded to a team led by Professor Matthew Rosseinsky of the University of Liverpool, will support a programme, Integration of Computation and Experiment for Accelerated Materials Discovery.
Professor Rosseinsky will head up an expert team at Liverpool and University College London that will work to tackle the challenge of designing and testing new materials at the atomic level and aims to keep the UK ahead in the global materials competition.
Professor Rosseinsky said: "The controlled arrangement of atoms and molecules to create function is a grand scientific challenge. With the approaches we will develop, we aim to address problems such as how to create materials for sustainable energy production and storage such as safer new battery technologies or the efficient capture and utilisation of solar energy.
"Our team will include specialists in prediction of the structures and properties of materials, in measurement and materials synthesis. We will combine computation and experiment to discover new materials, developing methods that combine calculation with chemical understanding."
The programme will exploit its discoveries and share its approach with its commercial partners via the Knowledge Centre for Materials Chemistry and the new Materials Innovation Factory, a state-of-the-art materials research facility for both academic and industrial users.
Minister for Universities and Science Jo Johnson said: "Advanced materials will be crucial for future energy storage technologies like smaller, longer-lasting batteries and more efficient solar panels. With this £6.65 million investment from government, researchers will be able to develop a smarter design process from the single atom all the way up to new materials that will speed up discovery and strengthen commercial capabilities in this increasingly important field."
Professor Philip Nelson, EPSRC's Chief Executive, said: "The development of new advanced materials is vital to extending our capabilities across a wide range of scientific disciplines. The work planned as part of this programme grant promises to find new materials that will have many applications in the energy sector. This grant will be supporting some of the UK's talented scientists and help achieve EPSRC's vision to make the UK the best place in the world to research, discover and innovate."