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standards, and participation should be by choice. It should be possible to store data both at research institutions and on central servers, but the overall management of the infrastructure, e.g. linkage of distributed servers, user management, metadata infrastructure management, should be the responsibility of central data infrastructure services. Such a scheme is illustrated in Figure 8.3. Once the infrastructure is established, useful data-access tools (e.g. search engines, user-friendly graphical user interfaces, a “Catal- ysis Encyclopedia”) should be developed to en- gage the greater catalysis community and pro- vide a means for designing new catalyst materi- als. The completed data infrastructure should support several levels of exposition to raw and derived data. An expert user with specialized knowledge should be able to navigate complex, Figure 8.3: Open and effective data sharing will require the establishment of an infrastructure that facilitates data collection low-level data, while newcomers should be able and description in terms of metadata and ontologies. to easily access useful high-level data. Experimentalists should be able to efficiently query com- puted data and test their hypotheses based on built-in models. For instance, an experimentalist should be able to propose a new defective catalyst surface and receive on-the-fly information such as adsorption energies or projected catalytic activities from different higher-level models. This could be based on results of newly submitted first principles computations (using automatic workflows) or using interpolated data from machine learning models. Likewise, experimental data should be easily browsable, and users should be able to tag missing experimental data of interest, thereby motivating new experiments. 8.3.2 Improving reliability of experimental data through standards and bench- marks To enable the evaluation of experimental data reliability, future catalysis experiments need to meet certain requirements. The synthesis of a catalyst material must be carefully documented such that reproduction is possible without consulting the original author. Complete characterization of ma- terials and reference compounds (benchmarks) including detailed structural (bulk, local structure, defects, surfaces) and thermodynamic characterization should be the goal. It is highly desirable to augment classical structural data (from diffraction studies) with information on local structure and short-range order (from spectroscopic studies). Catalysts should ideally be tested across a broad range of process parameters including temperature, pressure, and various feed compositions follow- ing standardized procedures since the optimal operation conditions may depend strongly on the chosen catalyst. Because catalysis is a kinetic process, a detailed characterization of the dynamics 85PDF Image | sustainable production of fuels and chemicals
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