Energy Materials: Computational Solutions

The provision of clean sustainable energy is among the most urgent challenges to society and to the global economy, and poses fundamental, exciting scientific questions. Materials performance lies at the heart of the development and optimisation of green energy technologies, and computational methods now play a vital role in modelling and predicting the structures, properties and reactivity of complex materials. UK science has an enviable position in the international field, and many key techniques and applications were pioneered here.

Particular strengths of the UK community have been the ability to harness the full range of techniques from force-field to electronic structure methods, the effective exploitation of high performance computing facilities, the extensive range of applications and the synergistic relationship with experiment. All these aspects will feed into our collaborative project and, indeed, our team has leading programmes involving both technique development and applications, which exploit the latest development in computational hardware and software.

The performance of energy storage and conversion devices is controlled by the atomistic and electronic processes within bulk materials, nano-structures, and across interfacial boundaries. These processes remain, however, poorly understood. The vision of this project is therefore to develop and apply predictive techniques for modelling the atomic level operation of energy materials, thereby enabling both academic and industrial communities to develop new materials for the next generations of energy devices with a step change in performance; and thereby addressing specifically the following critical technological objectives, which will push the RCUK energy agenda forward: (i) increasing the efficiency and stability of solar cells; (ii) enhancing the energy density and charge rate of lithium-ion batteries; (iii) improving the performance and lifetime of solid oxide fuel cells, and (iv) increasing the power from thermoelectric devices.

To address these ambitious and exciting challenges, we require a concerted and systematic programme combining a range of state-of-the-art simulation methods with new techniques to work on the following major Themes: (a) exploration of materials; (b) nanostructures and interfaces; (c) ionic and electronic transport; and (d) new technique development. Hence, we have brought together a consortium team from the University of Bath, UCL and Daresbury, with wide and complementary experience in the field. There is no equivalent concerted programme inter-linking different expertise being undertaken elsewhere, and hence will be world-leading in this domain. Indeed, the project will ensure that the UK community remains ahead of the international competition in the field.

This programme grant brings together an internationally leading team of computational scientists to develop and apply computational approaches for improving the performance of energy storage and conversion devices through the understanding of the fundamental atomistic and electronic processes.

Academic fields - computational and experimental
This research programme in energy materials science will foster the economic competitiveness of the UK, and ultimately contribute to enhancing quality of life. In the near term, the implementation of flexible and widely applicable computational methods will be of considerable benefit to complementary experimental networks in the energy materials field (e.g. Supergen consortia: Energy Storage, PV21, Fuel Cells), and to other Programme grant holders in the materials field (e.g. Bruce, Harding, Cheetham). The computational science community will benefit through the development of new methodologies and software.

Industrial/users (medium to long-term)
In the medium term, this work will provide the data and computational tools to support many current users in many sectors, such as the electronic, fine chemicals, solar cell and battery manufacturers industries and could underpin a new generation of energy material companies exploiting the new found properties. In the longer term, the new knowledge will lead to the identification of new materials with enhanced properties for use in many current energy generation and storage devices and future applications. Companies such as SHARP, Johnson Matthey, Mast Carbon, Acal Energy and Toyota, who are involved in the manufacture and development of such materials, will be interested in the new direction we are taking this work (note: letters of support from SHARP, Johnson Matthey and Acal Energy are attached).

Public/Society
This work has huge potential in the long term, 10-20 years for environmental benefits to society. By increasing the efficiency of current energy generation and storage devices (photovoltaic devices, lithium-ion batteries, solid oxide fuel cells, and thermoelectric devices) and opening up the opportunity of new advancements from a fundamental understanding of their material properties, society will benefit from more efficient, sustainable ways to generate and store energy. This increased efficiency will improve security of supply and reduce the carbon footprint. Furthermore, it will reduce the amount of expensive materials required in these devices and reducing our reliance on energy-intensive materials such the current carbon-intensive production of silicon-based devices. Examples include, alternative semiconducting materials which are strong absorbers of light as they will require less active material, resulting in cheaper "second generation" and more sustainable thin-film solar cell devices.

There is a drive towards electrification of transport, especially for domestic road transport (plug-in hybrids and electric vehicles) as outlined by Department for Energy and Climate Change (DECC) 2050 Pathways Analysis and The King Review: Decarbonisation of Road Transport by 2050. This development requires batteries with higher energy and power densities than currently available to address range and cost issues of this technology. The government DECC, Department for Transport, Department for Communities and Local Government and the Committee for Climate Change will also be better informed about the potential of materials and their applications in the real world, which in turn will contribute to the discussion on tax incentives for green energy technologies.