How Research Data Management Plans Can Help in Harmonizing Open Science and Approaches in the Digital Economy

Within this perspective article, we intend to summarise definitions and terms that are often used in the context of open science and data-driven R&D and we discuss upcoming European regulations concerning data, data sharing and handling. With this background in hand, we take a closer look at the potential connections and permeable interfaces of open science and digital economy, in which data and resulting immaterial goods can become vital pieces as tradeable items. We believe that both science and the digital economy can profit from a seamless transition and foresee that the scientific outcomes of publicly funded research can be better exploited. To close the gap between open science and the digital economy, and to serve for a balancing of the interests of data producers, data consumers, and an economy around services and the public, we introduce the concept of generic research data management plans (RDMs), which have in part been developed through a community effort and which have been evaluated by academic and industry members of the NFDI4Cat consortium. We are of the opinion that in data-driven research, RDMs do need to become a vital element in publicly funded projects

A Unified Research Data Infrastructure for Catalysis Research – Challenges and Concepts

Modern research methods produce large amounts of scientifically valuable data. Tools to process and analyze such data have advanced rapidly. Yet, access to large amounts of high-quality data remains limited in many fields, including catalysis research. Implementing the concept of FAIR data (Findable, Accessible, Interoperable, Reusable) in the catalysis community would improve this situation dramatically. The German NFDI initiative (National Research Data Infrastructure) aims to create a unique research data infrastructure covering all scientific disciplines. One of the consortia, NFDI4Cat, proposes a concept that serves all aspects and fields of catalysis research. We present a perspective on the challenging path ahead. Starting out from the current state, research needs are identified. A vision for a integrating all research data along the catalysis value chain, from molecule to chemical process, is developed. Respective core development topics are discussed, including ontologies, metadata, required infrastructure, IP, and the embedding into research community. This Concept paper aims to inspire not only researchers in the catalysis field, but to spark similar efforts also in other disciplines and on an international level. © 2021 The Authors. ChemCatChem published by Wiley-VCH Gmb

A Unified Research Data Infrastructure for Catalysis Research – Challenges and Concepts

Modern research methods produce large amounts of scientifically valuable data. Tools to process and analyze such data have advanced rapidly. Yet, access to large amounts of high‐quality data remains limited in many fields, including catalysis research. Implementing the concept of FAIR data (Findable, Accessible, Interoperable, Reusable) in the catalysis community would improve this situation dramatically. The German NFDI initiative (National Research Data Infrastructure) aims to create a unique research data infrastructure covering all scientific disciplines. One of the consortia, NFDI4Cat, proposes a concept that serves all aspects and fields of catalysis research. We present a perspective on the challenging path ahead. Starting out from the current state, research needs are identified. A vision for a integrating all research data along the catalysis value chain, from molecule to chemical process, is developed. Respective core development topics are discussed, including ontologies, metadata, required infrastructure, IP, and the embedding into research community. This Concept paper aims to inspire not only researchers in the catalysis field, but to spark similar efforts also in other disciplines and on an international level.DFG, 441926934, NFDI4Cat – NFDI für Wissenschaften mit Bezug zur Katalys

Mixed‐Metal Monophosphate Tungsten Bronzes Containing Rhodium and Iridium

Solution combustion synthesis followed by annealing in air led to the MPTB‐related phosphates (Rh1/6W5/6O3)8(PO2)4, (Ir1/6W5/6O3)8(PO2)4 (a=5.258(2) Å, b=6.538(3) Å, c=17.322(8) Å), (Rh1/9W8/9O3)12(PO2)4 and (Rh2/21W19/21O3)14(PO2)4. Single‐crystals of the mixed‐metal (Rh,W)‐MPTBs at m=4 and at m=7 were grown by chemical vapor transport (CVT). Their crystal structures have been refined from X‐ray single‐crystal data {(Rh,W)‐MPTB at m=4: P212121, Z=1, a=5.2232(3) Å, b=6.4966(3) Å, c=17.3819(9) Å, R1=0.032, wR2=0.075 for 1714 unique reflections, 1524 with Fo>4σ(Fo), 66 variables, 1 constraint, composition from refinement (Rh0.15W0.85O3)8(PO2)4; (Rh,W)‐MPTB at m=7: P21/n, Z=1, a=5.2510(4) Å, b=6.4949(5) Å, c=26.685(2) Å, β=90.30(1)°, R1=0.060, wR2=0.163 for 2074 unique reflections, 1894 with Fo>4σ(Fo), 100 variables, comp. from ref. (Rh0.07W0.93O3)14(PO2)4}. These structure refinements show unexpected distribution of Rh and W over the available metal sites. Further characterization (powder reflectance and magnetic measurements) of the (Rh,W)‐MPTB at m=4 and at m=7 suggest for both phases a homogeneity range with respect to the Rh/W ratio and the presence of small amounts of W5+ besides Rh3+ and W6+. Results of the ligand field analysis for the reference material Rh(PO3)3, which is containing the octahedral chromophore [RhIIIO6], are reported (Δo=23200 cm−1, B=490 cm−1)

Synthesis of Pt3Y and Other Early-Late Intermetallic Nanoparticles by Way of a Molten Reducing Agent.

Early-late intermetallic phases have garnered increased attention recently for their catalytic properties. To achieve the high surface areas needed for industrially relevant applications, these phases must be synthesized as nanoparticles in a scalable fashion. Herein, Pt3Y-targeted as a prototypical example of an early-late intermetallic-has been synthesized as nanoparticles approximately 5-20 nm in diameter via a solution process and characterized by XRD, TEM, EDS, and XPS. The key development is the use of a molten borohydride (MEt3BH, M = Na, K) as both the reducing agent and reaction medium. Readily available halide precursors of the two metals are used. Accordingly, no organic ligands are necessary, as the resulting halide salt byproduct prevents sintering, which further permits dispersion of the nanoscale intermetallic onto a support. The versatility of this approach was validated by the synthesis of other intermetallic phases such as Pt3Sc, Pt3Lu, Pt2Na, and Au2Y

Mayenite-Based Electride C12A7e−: A Reactivity and Stability Study

Ru supported on mayenite electride, [Ca24Al28O64]4+(e−)4 a calcium aluminum oxide denoted as C12A7e−, are described in the literature as highly active catalysts for ammonia synthesis, especially under conditions of low absolute pressure. In this study, we investigated the application of recently reported plasma arc melting synthesized C12A7e− (aluminum solid reductant) as supports of Ru/C12A7e− catalysts in ammonia synthesis up to pressures of 7.6 MPa. Together with the plasma-arc-melting-based catalyst support, we investigated a similar plasma-synthesized C12A7e− (graphite solid reductant) and a vacuum-sintering-based C12A7e−. Complementary to the catalytic tests, we applied 2H solid-state NMR spectroscopy, DRUVVis-spectroscopy, thermal analysis and PXRD to study and characterize the reactivity of different plasma-synthesized and vacuum-sintered C12A7e− towards H2/D2 and H2O. The catalysts showed an immediate deactivation at pressures > 1 MPa, which can be explained by irreversible hydride formation at higher pressures, as revealed by reactivity tests of C12A7e− towards H2/D2. The direct formation of C12A7:D from C12A7e− is proven. It can be concluded that the application of Ru/C12A7e− catalysts at the industrial scale has limited prospects due to irreversible hydride formation at relevant pressures > 1 MPa. Furthermore, we report an in-depth study relating to structural changes in the material in the presence of H2O

Mayenite-Based Electride C12A7e⁻: A Reactivity and Stability Study

Ru supported on mayenite electride, [Ca24Al28O64]4+(e−)4 a calcium aluminum oxide denoted as C12A7e−, are described in the literature as highly active catalysts for ammonia synthesis, especially under conditions of low absolute pressure. In this study, we investigated the application of recently reported plasma arc melting synthesized C12A7e− (aluminum solid reductant) as supports of Ru/C12A7e− catalysts in ammonia synthesis up to pressures of 7.6 MPa. Together with the plasma-arc-melting-based catalyst support, we investigated a similar plasma-synthesized C12A7e− (graphite solid reductant) and a vacuum-sintering-based C12A7e−. Complementary to the catalytic tests, we applied 2H solid-state NMR spectroscopy, DRUVVis-spectroscopy, thermal analysis and PXRD to study and characterize the reactivity of different plasma-synthesized and vacuum-sintered C12A7e− towards H2/D2 and H2O. The catalysts showed an immediate deactivation at pressures > 1 MPa, which can be explained by irreversible hydride formation at higher pressures, as revealed by reactivity tests of C12A7e− towards H2/D2. The direct formation of C12A7:D from C12A7e− is proven. It can be concluded that the application of Ru/C12A7e− catalysts at the industrial scale has limited prospects due to irreversible hydride formation at relevant pressures > 1 MPa. Furthermore, we report an in-depth study relating to structural changes in the material in the presence of H2O