@article{55999, abstract = {{Clean hydrogen is a key aspect of carbon neutrality, necessitating robust methods for monitoring hydrogen concentration in critical infrastructures like pipelines or power plants. While semiconducting metal oxides such as In2O3 can monitor gas concentrations down to the ppm range, they often exhibit cross-sensitivity to other gases like H2O. In this study, we investigated whether cyclic optical illumination of a gas-sensitive In2O3 layer creates identifiable changes in a gas sensor´s electronic resistance that can be linked to H2 and H2O concentrations via machine learning. We exposed nanostructured In2O3 with a large surface area of 95 m2 g-1 to H2 concentrations (0-800 ppm) and relative humidity (0-70%) under cyclic activation utilizing blue light. The sensors were tested for 20 classes of gas combinations. A support vector machine achieved classification rates up to 92.0%, with reliable reproducibility (88.2 ± 2.7%) across five individual sensors using 10-fold cross-validation. Our findings suggest that cyclic optical activation can be used as a tool to classify H2 and H2O concentrations.}}, author = {{Baier, Dominik and Krüger, Alexander and Wagner, Thorsten and Tiemann, Michael and Weinberger, Christian}}, issn = {{2227-9040}}, journal = {{Chemosensors}}, keywords = {{resistive gas sensor, chemiresistor, semiconductor, metal oxide, In2O3, mesoporous, hydrogen, humidtiy, machine learning, sustainable}}, number = {{9}}, pages = {{178}}, publisher = {{MDPI}}, title = {{{Gas Sensing with Nanoporous In2O3 under Cyclic Optical Activation: Machine Learning-Aided Classification of H2 and H2O}}}, doi = {{10.3390/chemosensors12090178}}, volume = {{12}}, year = {{2024}}, } @article{52204, author = {{Genovese, Matteo and Schlüter, Alexander and Scionti, Eugenio and Piraino, Francesco and Corigliano, Orlando and Fragiacomo, Petronilla}}, issn = {{0360-3199}}, journal = {{International Journal of Hydrogen Energy}}, keywords = {{Hydrogen economy, Green hydrogen, Power-to-X, Hydrogen-to-X, Sector coupling}}, number = {{44}}, pages = {{16545--16568}}, publisher = {{Elsevier BV}}, title = {{{Power-to-hydrogen and hydrogen-to-X energy systems for the industry of the future in Europe}}}, doi = {{10.1016/j.ijhydene.2023.01.194}}, volume = {{48}}, year = {{2023}}, } @inbook{34209, abstract = {{Predicting the durability of components subjected to mechanical load under environmental conditions leading to corrosion is one of the most challenging tasks in mechanical engineering. The demand for precise predictions increases with the desire of lightweight design in transportation due to environmental protection. Corrosion with its manifold of mechanisms often occurs together with the production of hydrogen by electrochemical reactions. Hydrogen embrittlement is one of the most feared damage mechanisms for metal constructions often leading to early and unexpected failure. Until now, predictions are mostly based on costly experiments. Hence, a rational predictive model based on the fundamentals of electrochemistry and damage mechanics has to be developed in order to reduce the costs. In this work, a first model approach based on classical continuum damage mechanics is presented to couple both, the damage induced by the mechanical stress and the hydrogen embrittlement. An elaborated two-scale model based on the selfconsistent theory is applied to describe the mechanical damage due to fatigue. The electrochemical kinetics are elucidated through the Langmuir adsorption isotherm and the diffusion equation to consider the impact of hydrogen embrittlement on the fatigue. The modeling of the mechanism of hydrogen embrittlement defines the progress of damage accumulation due to the electrochemistry. The durability results like the S-N diagram show the influence of hydrogen embrittlement by varying, e.g. the fatigue frequency or the stress ratio.}}, author = {{Shi, Yuhao and Harzheim, Sven and Hofmann, Martin and Wallmersperger, Thomas}}, booktitle = {{Material Modeling and Structural Mechanics}}, isbn = {{9783030976743}}, issn = {{1869-8433}}, keywords = {{Hydrogen embrittlement, Fatigue, Continuum damage mechanics, Numerical simulation, Multi-field problem}}, publisher = {{Springer International Publishing}}, title = {{{A Damage Model for Corrosion Fatigue Due to Hydrogen Embrittlement}}}, doi = {{10.1007/978-3-030-97675-0_9}}, year = {{2022}}, } @article{30216, author = {{Huber-Gedert, Marina and Nowakowski, Michał and Kertmen, Ahmet and Burkhardt, Lukas and Lindner, Natalia and Schoch, Roland and Herbst‐Irmer, Regine and Neuba, Adam and Schmitz, Lennart and Choi, Tae‐Kyu and Kubicki, Jacek and Gawelda, Wojciech and Bauer, Matthias}}, issn = {{0947-6539}}, journal = {{Chemistry – A European Journal}}, keywords = {{Photocatalytic Hydrogen Production, Catalysis, Inorganic Chemistry}}, number = {{38}}, pages = {{9905--9918}}, publisher = {{Wiley}}, title = {{{Fundamental Characterization, Photophysics and Photocatalysis of a Base Metal Iron(II)‐Cobalt(III) Dyad}}}, doi = {{10.1002/chem.202100766}}, volume = {{27}}, year = {{2021}}, } @article{13225, abstract = {{Abstract The effect of extending the O−H bond length(s) in water on the hydrogen-bonding strength has been investigated using static ab initio molecular orbital calculations. The “polar flattening” effect that causes a slight σ-hole to form on hydrogen atoms is strengthened when the bond is stretched, so that the σ-hole becomes more positive and hydrogen bonding stronger. In opposition to this electronic effect, path-integral ab initio molecular-dynamics simulations show that the nuclear quantum effect weakens the hydrogen bond in the water dimer. Thus, static electronic effects strengthen the hydrogen bond in H2O relative to D2O, whereas nuclear quantum effects weaken it. These quantum fluctuations are stronger for the water dimer than in bulk water.}}, author = {{Clark, Timothy and Heske, Julian Joachim and Kühne, Thomas}}, journal = {{ChemPhysChem}}, keywords = {{ab initio calculations, bond theory, hydrogen bonds, isotope effects, solvent effects}}, pages = {{1--6}}, title = {{{Opposing Electronic and Nuclear Quantum Effects on Hydrogen Bonds in H2O and D2O}}}, doi = {{10.1002/cphc.201900839}}, volume = {{20}}, year = {{2019}}, } @article{63969, abstract = {{A number of Ir-N-heterocyclic carbene (Ir-NHC) complexes with asymmetric N-heterocyclic carbene (NHC) ligands have been prepared and examined for signal amplification by reversible exchange (SABRE). Pyridine was chosen as model compound for hyperpolarization experiments. This substrate was examined in a solvent mixture using several Ir-NHC complexes, which differ in their NHC ligands. The SABRE polarization was created at 6mT and the H-1 nuclear magnetic resonancesignals were detected at 7T. We show that asymmetric NHC ligands, because of their favorable chemistry, can adapt the SABREactive complexes to different chemical scenarios.}}, author = {{Hadjiali, S. and Savka, R. and Plaumann, M. and Bommerich, U. and Bothe, S. and Gutmann, Torsten and Ratajczyk, T. and Bernarding, J. and Limbach, H. H. and Plenio, H. and Buntkowsky, G.}}, issn = {{1613-7507}}, journal = {{Applied Magnetic Resonance}}, keywords = {{dynamic nuclear-polarization, hyperpolarization, enhancement, hydrogen induced polarization, olefin-metathesis catalysts, parahydrogen-induced polarization, peptides, Physics, sabre, spectroscopy}}, number = {{7}}, pages = {{895–902}}, title = {{{Substituent Influences on the NMR Signal Amplification of Ir Complexes with Heterocyclic Carbene Ligands}}}, doi = {{10.1007/s00723-019-01115-x}}, volume = {{50}}, year = {{2019}}, }