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Section 8 The role of data and artificial intelligence Karsten W. Jacobsen (Technical University of Denmark) Matthias Scheffler (Fritz Haber Institute of the Max Planck Society) 8.1 Importance of subject Scientific data are significant raw materials of the 21st century. To exploit its value, a proper infrastructure that makes it Findable, Accessible, Interoperable, and Re-purposable – FAIR – is a must. The enabling of extensive data sharing and collaboration in data-driven sciences (including the development of appropriate artificial intelligence tools) will advance basic science and engineer- ing and lead to impact in industry and society. An important challenge facing society today is the efficient conversion of renewable solar and wind energy into sustainable fuels and chemicals. This ambitious goal requires the identification and design of new materials with properties tailored to their particular function. For example, many existing catalysts for key processes such as the pro- duction of hydrogen from water (Section 1) to be used as a fuel or the electrochemical production of ammonia for fertilizers (Section 5) are not sufficiently efficient or are made from chemical elements too scarce to be used at a large, global scale. Therefore, there is an urgent need for new catalyst materials. The identification and development of new catalytic materials and their operating conditions have previously been based on experimental trial-and-error. Even though this approach has been successful in providing the large range of materials in use today, it is slow and costly. A more sys- tematic approach is therefore required. Two new developments are useful to this end. One is the establishment of computational quantum methodology to reliably calculate many materials proper- ties efficiently. Another important development is the establishment of experimental techniques for high-throughput screening of e.g. catalyst efficiency, again providing a way for more systematic and 79PDF Image | sustainable production of fuels and chemicals
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