Hydrogen Sites Research Articles

Sophisticated construction of single-atom cobalt catalyst based on microbial hyphae for high-performance hydrogenation

Utilizing biomass as a versatile catalyst building platform holds tremendous promise for catalyst design. In this study, we demonstrate a facile and effective method to fabricate high-performance catalysts using Trichoderma afroharzianum hyphae derived carbon fiber (TAHCF) embedded with Co1-N3P1 active sites for nitroaromatic hydrogenation. This strategy leverages the intrinsic self-assembly and metal ion adsorption capabilities of Trichoderma afroharzianum (TA). During the carbonization process, amino acid-rich fungi undergo transformation into biochar substrates co-doped with functional heteroatoms, facilitating the creation of TAHCF single-atom catalyst. Moreover, the catalytic performance can be further enhanced by tailoring the coordination structure of metal atoms on the carbon substrates. Remarkably, we achieve a high turnover frequency of 1553 h−1 for the hydrogenation of nitrobenzene, along with exceptional conversion and selectivity for various nitro compounds with the metal loading as low as 0.02 wt%. Our study presents a characteristic synthetic method that advances the design of single-atom catalysts by leveraging the inherent structure characteristics of biomass in the pursuit of energy sustainability.

Heteroatom sulfur exploration for enhancing MgH2 dehydrogenation: A theoretical and experimental analysis

High operating temperatures and sluggish kinetics constrain the commercial application of magnesium-based hydrogen storage materials. To overcome these drawbacks, this work investigates heteroatom sulfur as a catalyst to improve the dehydrogenation of MgH2 using density functional theory (DFT) and experimental validation. Heteroatom sulfur can influence the dehydrogenation of MgH2 by modulating interfacial carbon-magnesium interactions and substituting surface hydrogen sites. In particular, DFT calculations reveal that sulfur functional groups facilitate charge transfer and significantly reduce the energy barrier of MgH2 by 0.32 eV–1.59 eV. Substitution of sulfur atoms at surface hydrogen sites of MgH2 notably improves dehydrogenation by weakening the Mg–H bond and enabling a sulfur-assisted two-step dehydrogenation mechanism. Experimental results further confirm these theoretical findings. The MgH2/900C–20SO2 sample exhibits that the peak dehydrogenation temperature and the onset dehydrogenation temperature were 19.8 °C and 64 °C lower than that of pure MgH2, and a significant reduction in activation energy from 134.52 kJ mol−1 to 92.12 kJ mol−1. This research provides a comprehensive understanding of the catalytic effects of heteroatom sulfur on MgH2 and offers crucial theoretical and practical insights for the development of more efficient magnesium-based hydrogen storage systems.

Synergistic influence of dislocations and helium cluster on hydrogen atom in tungsten

Dislocations are common line defects in the preparation and irradiation processes of tungsten (W), and they can serve as trapping sites for hydrogen (H) and helium (He) atoms. Existing studies have indicated that dislocations preferentially capture He atoms to form dislocation-He cluster structures. The focus of this study was on the effects of this new structure on the trapped and diffusion behavior of H atoms using molecular dynamics (MD) method. The study considered the number of He atoms from 1 to 150, and they were classified as small He cluster and large He cluster. By calculating the binding energy, the study revealed that the capture strength is positively correlated with the He clusters’ size. However, it is negatively correlated with the distance from the dislocation core and the captured H atoms’ number. This study output the stable configurations to analyze the growth patterns of He cluster in dislocations, and it was observed that the interstitial atoms caused by trap mutation preferentially aggregate into dislocation loops due to the dislocation core structure. Moreover, the study investigated the diffusion behavior of H atoms around the dislocation-He cluster structure at 600 K within 1 ns. The hydrogen atoms tend to migrate towards the He cluster and distribute around it uniformly. The distribution range narrows with the helium cluster's size, and the distribution pattern depends on the dislocations’ type. This demonstrated the formation of dislocation-He cluster structure, promoting the increased H retention.

Ultrafine Pt particles on hollow hierarchical porous β zeolites for selective hydrogenation of naphthalene

It is crucial to develop effective heterogeneous catalysts for the production of decalin as a high-density liquid hydrogen storage material from naphthalene hydrogenation. In this work, hollow hierarchical Pt/Hβ catalysts with ultrafine Pt particles were successfully synthesized successfully. The construction of hollow cavity optimized the metal-support interaction and reduced the resistance of mass diffusion. The ultrafine Pt species could expose more active sites for effective hydrogenation of naphthalene. The optimized Pt/Hβ-2 with hollow structure catalyst displayed the remarkable catalytic performance with the naphthalene conversion of 94.2 % and the decalin yield of 81.4 % at 220 °C, which was superior to the reaction performance of the catalysts reported in the literature under similar reaction condition. Besides, Pt/Hβ-2 presents higher turnover frequency (25.4 h−1) and reaction rate constant (9.9 × 10-3 min−1), which is because of the relatively low activation energy (30.86 kJ mol−1) for the naphthalene hydrogenation.

A Novel Tetrapeptide Ala-Phe-Phe-Pro (AFFP) Derived from Antarctic Krill Prevents Scopolamine-Induced Memory Disorder by Balancing Lipid Metabolism of Mice Hippocampus.

Memory impairment is a serious problem with organismal aging and increased social pressure. The tetrapeptide Ala-Phe-Phe-Pro (AFFP) is a synthetic analogue of Antarctic krill derived from the memory-improving Antarctic krill peptide Ser-Ser-Asp-Ala-Phe-Phe-Pro-Phe-Arg (SSDAFFPFR) after digestion and absorption. The objective of this research was to assess the neuroprotective effects of AFFP by reducing oxidative stress and controlling lipid metabolism in the brains of mice with memory impairment caused by scopolamine. The 1H Nuclear magnetic resonance spectroscopy results showed that AFFP had three active hydrogen sites that could contribute to its antioxidant properties. The findings from in vivo tests demonstrated that AFFP greatly enhanced the mice's behavioral performance in the passive avoidance, novel object recognition, and eight-arm maze experiments. AFFP reduced oxidative stress by enhancing superoxide dismutase activity and malondialdehyde levels in mice serum, thereby decreasing reactive oxygen species level in the mice hippocampus. In addition, AFFP increased the unsaturated lipid content to balance the unsaturated lipid level against the neurotoxicity of the mice hippocampus. Our findings suggest that AFFP emerges as a potential dietary intervention for the prevention of memory impairment disorders.

Synergistic catalysis of Ru0-Ru3+ in MOF supported ultrafine Ru nanoparticles catalyst promotes ethyl levulinate to γ-valerolactone

Synthesis of bifunctional catalysts is very important for the hydrogenation of biomass to advanced biofuels, but its efficient regulation is difficult. In this work, a tunable bifunctional Ru/LaQS catalyst with Lewis acid and metal hydrogenation sites was prepared by stable MOFs (LaQS) supported ultrafine Ru nanoparticles (NPs). When the optimal Ru2/LaQS catalyst catalyzed bio-based ethyl levulinate (EL) to γ-valerolactone (GVL), the EL conversion and GVL selectivity reached 99.9% under mild conditions of 100 °C. The excellent catalytic performance is mainly attributed to the synergistic effect of Ru0-Ru3+ on ultrafine Ru NPs with only 1.60 nm generated by metal-support interaction, which is proved by experimental characterization and theoretical calculation. Moreover, the electron density of hydrogenation active site Ru0 and the content of acidic site Ru3+ can be modulated by Ru loading. Among them, the activation of H2 was promoted by the high electron density of Ru0 generated through metal-support electronic interactions. The enhanced medium-strong acidic site Ru3+ not only improved the activation of EL, but also promoted the intramolecular dealcoholization of the intermediate to GVL. The synergistic catalytic mechanism of Ru0-Ru3+ on ultrafine Ru NPs was speculated. The excellent stability was mainly attributed to the metal-support interaction stabilizing the ultrafine Ru NPs, which prevents the agglomeration and loss of Ru NPs during cycling. This work provides an in-depth understanding of the bifunctional catalytic mechanism, which is of guiding significance for the design and preparation of MOFs-based catalysts for biomass hydrogenation.

Quantum symmetrization transition in superconducting sulfur hydride from quantum Monte Carlo and path integral molecular dynamics

AbstractWe study the structural phase transition, originally associated with the highest superconducting critical temperature Tc measured in high-pressure sulfur hydride. A quantitative description of its pressure dependence has been elusive for any ab initio theory attempted so far, raising questions on the actual mechanism leading to the maximum of Tc. Here, we estimate the critical pressure of the hydrogen bond symmetrization in the Im$$\bar{3}$$ 3 ¯ m structure, by combining density functional theory and quantum Monte Carlo simulations for electrons with path integral molecular dynamics for quantum nuclei. We find that the Tc maximum corresponds to pressures where local dipole moments dynamically form on the hydrogen sites, as precursors of the ferroelectric Im$$\bar{3}$$ 3 ¯ m-R3m transition, happening at lower pressures. For comparison, we also apply the self-consistent harmonic approximation, whose ferroelectric critical pressure lies in between the ferroelectric transition estimated by path integral molecular dynamics and the local dipole formation. Nuclear quantum effects play a major role in a significant reduction (≈50 GPa) of the classical ferroelectric transition pressure at 200 K and in a large isotope shift (≈25 GPa) upon hydrogen-to-deuterium substitution of the local dipole formation pressure, in agreement with the corresponding change in the Tc maximum location.

Efficient conversion of lignin-derived phenols to cycloalkanes over bifunctional catalysts with low loading of ruthenium

Hydrodeoxygenation (HDO) reactions are extensively employed in the conversion of biomass to advanced fuels, which rely heavily on bifunctional catalysts that contain both a metal component and an acidic component. A significant challenge in the development of HDO catalysts is the need to reduce costs while simultaneously enhancing catalytic efficiency. Here, a series of Ru@W/ZrO2 catalysts with an extremely low loading of Ru (0.5 wt%) were successfully synthesized using different Ru or W loading sequences and different Ru/W mass ratios. The catalysts were applied in the HDO reaction of lignin-derived phenols, and their physical and chemical characteristics were revealed by various characterization techniques, including XRD, H2-TPD, NH3-TPD, and XPS. The results suggest that the synthesis method with post-loading Ru leads to improved exposure and utilization of the low-loaded Ru, which effectively serves as the active sites for hydrogenation in catalytic reactions. Under the same reaction conditions, the bifunctional catalyst with post-loading of Ru achieved a complete conversion of phenol into cyclohexane, while the catalyst with simultaneous loading of Ru and W only yielded 42% of cyclohexane. In addition, the Ru/W ratios have also shown significant effects on the HDO performance of the catalyst. The catalyst exhibits the highest hydrogenation activity when the Ru/W ratio is 10, which is further supported by kinetic experiments. This study highlights the significance of the loading sequence of noble metals and the metal/acid ratio in the synthesis of highly active bifunctional catalysts, and also lays the groundwork for the efficient utilization of noble metals in biomass HDO conversion.

A Ce-CuZn catalyst with abundant Cu/Zn-OV-Ce active sites for CO2 hydrogenation to methanol

CO2 hydrogenation to chemicals and fuels is a significant approach for achieving carbon neutrality. It is essential to rationally design the chemical structure and catalytic active sites towards the development of efficient catalysts. Here we show a Ce-CuZn catalyst with enriched Cu/Zn-OV-Ce active sites fabricated through the atomic-level substitution of Cu and Zn into Ce-MOF precursor. The Ce-CuZn catalyst exhibits a high methanol selectivity of 71.1% and a space-time yield of methanol up to 400.3 g·kgcat−1·h−1 with excellent stability for 170 h at 260 °C, comparable to that of the state-of-the-art CuZnAl catalysts. Controlled experiments and DFT calculations confirm that the incorporation of Cu and Zn into CeO2 with abundant oxygen vacancies can facilitate H2 dissociation energetically and thus improve CO2 hydrogenation over the Ce-CuZn catalyst via formate intermediates. This work offers an atomic-level design strategy for constructing efficient multi-metal catalysts for methanol synthesis through precise control of active sites.

Chemical reactivity of graphene doped with 3d transition metals: nothing compares to a single vacancy.

Finding catalysts that do not rely on the use of expensive metals is one of the requirements to achieve sustainable production. The reactivity of graphene doped with 3d transition metals was studied. All dopants enhanced the reactivity of graphene and performed better than Stone-Wales defects and divacancies, but were inferior to monovacancies. For hydrogenation of doped-monovacancies, Sc, Ti, Cr, Co, and Ni induced more prominent reactivity on the carbon atoms. However, the metals were the most reactive center for V, Mn, and Fe-doped graphene. Cu and Zn turned the four neighboring carbon atoms into the preferred sites for hydrogenation. The addition of oxygen to doped graphene with Ti, V, Cr, Mn, Fe, Co, and Ni on a monovacancy revealed a more uniform pattern since the metal, preferred to react with oxygen. However, Sc induced a larger reactivity on the carbon atoms. The affinity of the 3d metal-doped graphene systems towards oxygen was inferior to that observed for single-vacancies. Therefore, vacancy engineering is the most favorable and least expensive method to enhance the reactivity of graphene. We applied Truhlar's M06-L method accompanied by the 6-31G* basis sets to perform periodic boundary conditions calculations as implemented in Gaussian 09. The ultrafine grid was employed and the unit cells were sampled employing 100k-points. Results were visualized employing Gaussview 5.0.1.

Constructing VO/V2O3 interface to enhance hydrogen storage performance of MgH2

In this study, MXene-derived V2O5@C nanosheets are successfully synthesized as an efficient catalyst for enhancing the hydrogen storage performance of MgH2. MgH2-V2O5@C exhibits exceptional kinetic and cyclic performance. It desorbs 3.59 wt.% H2 within 120 min at 200 °C and adsorbs 3.9 wt.% H2 within 2.7 h at room temperature after complete dehydrogenation. Moreover, even after 251 cycles at 300 °C, it maintains a hydrogen capacity of 5.45 wt.%, which accounted for 90.5% of the maximum hydrogen capacity. In addition, an activation mechanism for Mg hydrogenation driven by phase transition from V2O3 to VO is firstly clarified through experimental and theoretical analysis. DFT calculations show that the hydrogenation energy barrier of VO (1.01 eV) is significantly lower than that of V2O3 (1.82 eV). The phase transition from V2O3 to VO forms abundant strong hydrogenation sites, effectively reducing the hydrogenation energy barrier of magnesium and activating the hydrogenation ability of deactivated magnesium. Therefore, benefited from the activation mechanism driven by the VO/V2O3 interface, the hydrogen storage capacity of magnesium increased from 4.28 wt.% at 46th cycle to 5.45 wt.% at 251st cycle.

Combining muon spin relaxation and DFT simulations of hydrogen trapping in Al6Mn

Hydrogen at the mass ppm level causes hydrogen embrittlement in metallic materials, but experimentally elucidating the hydrogen trapping sites is extremely difficult. We exploit the fact that positive muons can act as light isotopes of hydrogen to study the trapping state of hydrogen in matter. Zero-field muon spin relaxation experiments and density functional theory (DFT) calculations of the hydrogen trapping energy are carried out for Al6Mn. The DFT calculations reveal four possible trapping sites for hydrogen in Al6Mn, at which the hydrogen trapping energies are 0.168 (site 1), 0.312 (site 2), 0.364 (site 3), and 0.495 (site 4) in units of eV/atom. The variations in the deduced dipole field width (Δ) with temperature indicate noticeable changes at 94, 193, and 236 K. Considering the site densities, the observed Δ change temperatures are interpreted as muon trapping at sites 1, 3, and 4.

Matched Kinetics Process Over Fe2O3‐Co/NiO Heterostructure Enables Highly Efficient Nitrate Electroreduction to Ammonia

AbstractTandem nitrate electroreduction reaction (NO3−RR) is a promising method for green ammonia (NH3) synthesis. However, the mismatched kinetics processes between NO3−‐to‐NO2− and NO2−‐to‐NH3 results in poor selectivity for NH3 and excess NO2− evolution in electrolyte solution. Herein, a Ni2+ substitution strategy for developing oxide heterostructure in Co/Fe layered double oxides (LDOs) was designed and employed as tandem electrocataltysts for NO3−RR. (Co0.83Ni0.16)2Fe exhibited a high NH3 yield rate of 50.4 mg ⋅ cm−2 ⋅ h−1 with a Faradaic efficiency of 97.8 % at −0.42 V vs. reversible hydrogen electrode (RHE) in a pulsed electrolysis test. By combining with in situ/operando characterization technologies and theoretical calculations, we observed the strong selectivity of NH3 evolution over (Co0.83Ni0.16)2Fe, with Ni playing a dual role in NO3−RR by i) modifying the electronic behavior of Co, and ii) serving as complementary site for active hydrogen (*H) supply. Therefore, the adsorption capacity of *NO2 and its subsequent hydrogenation on the Co sites became more thermodynamically feasible. This study shows that Ni substitution promotes the kinetics of the NO3−RR and provides insights into the design of tandem electrocatalysts for NH3 evolution.

Matched Kinetics Process Over Fe2O3-Co/NiO Heterostructure Enables Highly Efficient Nitrate Electroreduction to Ammonia.

Tandem nitrate electroreduction reaction (NO3 -RR) is a promising method for green ammonia (NH3) synthesis. However, the mismatched kinetics processes between NO3 --to-NO2 - and NO2 --to-NH3 results in poor selectivity for NH3 and excess NO2 - evolution in electrolyte solution. Herein, a Ni2+ substitution strategy for developing oxide heterostructure in Co/Fe layered double oxides (LDOs) was designed and employed as tandem electrocataltysts for NO3 -RR. (Co0.83Ni0.16)2Fe exhibited a high NH3 yield rate of 50.4 mg ⋅ cm-2 ⋅ h-1 with a Faradaic efficiency of 97.8 % at -0.42 V vs. reversible hydrogen electrode (RHE) in a pulsed electrolysis test. By combining with in situ/operando characterization technologies and theoretical calculations, we observed the strong selectivity of NH3 evolution over (Co0.83Ni0.16)2Fe, with Ni playing a dual role in NO3 -RR by i) modifying the electronic behavior of Co, and ii) serving as complementary site for active hydrogen (*H) supply. Therefore, the adsorption capacity of *NO2 and its subsequent hydrogenation on the Co sites became more thermodynamically feasible. This study shows that Ni substitution promotes the kinetics of the NO3 -RR and provides insights into the design of tandem electrocatalysts for NH3 evolution.

A nonmetallic plasmonic catalyst for photothermal CO2 flow conversion with high activity, selectivity and durability

The meticulous design of active sites and light absorbers holds the key to the development of high-performance photothermal catalysts for CO2 hydrogenation. Here, we report a nonmetallic plasmonic catalyst of Mo2N/MoO2-x nanosheets by integrating a localized surface plasmon resonance effect with two distinct types of active sites for CO2 hydrogenation. Leveraging the synergism of dual active sites, H2 and CO2 molecules can be simultaneously adsorbed and activated on N atom and O vacancy, respectively. Meanwhile, the plasmonic effect of this noble-metal-free catalyst signifies its promising ability to convert photon energy into localized heat. Consequently, Mo2N/MoO2-x nanosheets exhibit remarkable photothermal catalytic performance in reverse water-gas shift reaction. Under continuous full-spectrum light irradiation (3 W·cm−2) for a duration of 168 h, the nanosheets achieve a CO yield rate of 355 mmol·gcat−1·h−1 in a flow reactor with a selectivity exceeding 99%. This work offers valuable insights into the precise design of noble-metal-free active sites and the development of plasmonic catalysts for reducing carbon footprints.

Remotely Bonded Bridging Dioxygen Ligands Enhance Hydrogen Transfer in a Silica-Supported Tetrairidium Cluster Catalyst.

A longstanding challenge in catalysis by noble metals has been to understand the origin of enhancements of rates of hydrogen transfer that result from the bonding of oxygen near metal sites. We investigated structurally well-defined catalysts consisting of supported tetrairidium carbonyl clusters with single-atom (apical iridium) catalytic sites for ethylene hydrogenation. Reaction of the clusters with ethylene and H2 followed by O2 led to the onset of catalytic activity as a terminal CO ligand at each apical Ir atom was removed and bridging dioxygen ligands replaced CO ligands at neighboring (basal-plane) sites. The presence of the dioxygen ligands caused a 6-fold increase in the catalytic reaction rate, which is explained by the electron-withdrawing capability induced by the bridging dioxygen ligands, consistent with the inference that reductive elimination is rate-determining. Electronic-structure calculations demonstrate an additional role of the dioxygen ligands, changing the mechanism of hydrogen transfer from one involving equatorial hydride ligands to that involving bridging hydride ligands. This mechanism is made evident by an inverse kinetic isotope effect observed in ethylene hydrogenation reactions with H2 and, alternatively, with D2 on the cluster incorporating the dioxygen ligands and is a consequence of quasi-equilibrated hydrogen transfer in this catalyst. The same mechanism accounts for rate enhancements induced by the bridging dioxygen ligands for the catalytic reaction of H2 with D2 to give HD. We posit that the mechanism involving bridging hydride ligands facilitated by oxygen ligands remote from the catalytic site may have some generality in catalysis by oxide-supported noble metals.

Synergy of Oxygen Vacancies and Base Sites for Transfer Hydrogenation of Nitroarenes on Ceria Nanorods.

CeO2 nanorod based catalysts for the base-free synthesis of azoxy-aromatics via transfer hydrogenation of nitroarenes with ethanol as hydrogen donor have been synthesized and investigated. The oxygen vacancies (Ov ) and base sites are critical for their excellent catalytic properties. The Ov , i.e., undercoordinated Ce cations, serve as the sites to activate ethanol and nitroarenes by lowering the energy barrier to transfer hydrogen from α-Csp3 -H in ethanol to the nitro group coupling it to the redox reactions between Ce3+ and Ce4+ . At the same time, the base sites catalyze the condensation step to selectively produce azoxy-aromatics. The catalytic route opens a much improved way to use non-noble metal oxides without additives for the selective functional group reduction and coupling reactions.

Synergy of Oxygen Vacancies and Base Sites for Transfer Hydrogenation of Nitroarenes on Ceria Nanorods

AbstractCeO2 nanorod based catalysts for the base‐free synthesis of azoxy‐aromatics via transfer hydrogenation of nitroarenes with ethanol as hydrogen donor have been synthesized and investigated. The oxygen vacancies (Ov) and base sites are critical for their excellent catalytic properties. The Ov, i.e., undercoordinated Ce cations, serve as the sites to activate ethanol and nitroarenes by lowering the energy barrier to transfer hydrogen from α−Csp3−H in ethanol to the nitro group coupling it to the redox reactions between Ce3+ and Ce4+. At the same time, the base sites catalyze the condensation step to selectively produce azoxy‐aromatics. The catalytic route opens a much improved way to use non‐noble metal oxides without additives for the selective functional group reduction and coupling reactions.

Artificial intelligence-based prediction of hydrogen adsorption in various kerogen types: Implications for underground hydrogen storage and cleaner production

Hydrogen offers significant potential as a sustainable energy source. However, its storage and transportation pose challenges due to its volatility and low density. Subsurface geological formations, such as shale, sandstone, and coal, have been investigated as potential storage sites for hydrogen. Precise estimation of hydrogen adsorption in these formations necessitates a thorough understanding of kerogens, organic-rich sedimentary rocks prevalent in unconventional formations. In this study, we introduce a novel approach employing Extreme Gradient Boosting (XGBoost), Random forest (RF), Light gradient Boosting (LGBM), and Natural gradient boosting (NGBM) algorithms to intelligently predict hydrogen adsorption in various kerogen types. Among these, the NGBM algorithm, utilizing three input features (temperature, pressure, and kerogen types), demonstrated the highest predictive accuracy, achieving an R2 value of 0.989, RMSE of 0.062, and MAE of 0.037 for all data samples. SHAP diagram analysis identified kerogen types as the most influential parameter within the NGBM model. The presented approach has implications beyond energy storage, highlighting the significance of advanced technologies in addressing complex energy challenges. Precise hydrogen adsorption estimation in subsurface formations is vital for developing sustainable energy solutions, and our approach has the potential to expedite progress in this field. Interdisciplinary collaboration among geologists, chemists, and data scientists is crucial for devising innovative solutions for sustainable energy.

The industry transformation from fossil fuels to hydrogen will reorganize value chains: Big picture and case studies for Germany

In many industries, low-carbon hydrogen will substitute fossil fuels in the course of the transformation to climate neutrality. This paper contributes to understanding this transformation. This paper provides an overview of energy- and emission-intensive industry sectors with great potential to defossilize their production processes with hydrogen. An assessment of future hydrogen demand for various defossilization strategies in Germany that rely on hydrogen as a feedstock or as an energy carrier to a different extent in the sectors steel, chemicals, cement, lime, glass, as well as pulp and paper is carried out. Results indicate that aggregate industrial hydrogen demand in those industries would range between 197 TWh and 298 TWh if production did not relocate abroad for any industry sector. The range for hydrogen demand is mainly due to differences in the extent of hydrogen utilization as compared to alternative transformation paths for example based on electrification. The attractiveness of production abroad is then assessed based on the prospective comparative cost advantage of relocating parts of the value chain to excellent production sites for low-carbon hydrogen. Case studies are provided for the steel industry, as well as the chemical industry with ethylene production through methanol and the production of urea on the basis of ammonia. The energy cost of the respective value chains in Germany is then compared to the case of value chains partly located in regions with excellent conditions for renewable energies and hydrogen production. The results illustrate, that at least for some processes – as ammonia production – relocation to those favorable regions may occur due to substantial comparative cost advantages.