Low-energy Emission Research Articles

Integrative optimization for energy efficiency, CO2 reduction, and economic gains in the iron and steel industry: A holistic approach

Exploring measures for low-energy consumption, low-CO2 emission, and high-economic benefit in the iron and steel industry is gaining increasing attention. This study innovatively establishes a holistic approach that integrates energy consumption, CO2 emission and economic benefit to optimize a typical steel mill. After optimization, the energy-benefit indicator has increased from 2.07 CNY/kgce to 2.83 CNY/kgce, with economic benefit improving by 97.58 CNY/t, energy consumption decreasing by 108.61 kgce/t, and CO2 emission reducing by 539.03 kg/t. Furthermore, this study scrutinizes the influence of energy structure, material structure, process parameter, and price on the energy-benefit indicator. Taking energy structure as an example, each additional 50 kg of pulverized coal injection will correspondingly improve the system's energy-benefit indicator by 0.02 CNY/kgce. These findings provide valuable insights into enhancing sustainability in the iron and steel industry, offering practical strategies for optimizing energy efficiency, reducing CO2 emissions, and achieving economic benefits.

Nanoplasma formation and expansion ignited by an intense FEL: a study using pump-probe electron spectroscopy

Abstract We demonstrate real-time observations of nanoplasma formation and expansion using intense extreme-ultraviolet (XUV) and near-infrared (NIR) pump--probe electron spectroscopy. We identified the formation of a nanoplasma by the sudden enhancement of low-energy electron emission within a few tens of femtoseconds after XUV excitation, which indicates considerable heating of the clusters by the NIR field. 
We probed the subsequent expansion of the nanoplasma by monitoring the transient resonant enhancement of high-energy electron emission. The dependence of the resonance on the XUV intensity is explained by the expansion speed of the XUV-induced nanoplasma.

Real-time data sensing and digital twin model development for pavement material mixing: enhancing workability and optimisation

ABSTRACT An essential aspect of pavement construction sustainability is its low-energy consumption and emissions. The study of pavement materials workability tests holds significant importance in terms of achieving well-mixed conditions with low-energy consumption. The complex components of the material and the uncertain kinematic behaviours of aggregates during mixing make this process challenging. And, few studies of the signal response of pavement materials have been found in the field of civil engineering. For this purpose, an accurate evaluation and monitoring approach for mixing are needed. In this paper, a wireless real-time sensing method is used to monitor the dynamic behaviour of aggregates during mixing. A 3D digital twin model, combining data-sensing techniques and numerical simulation, has been proposed for rapid identification of the mixing material. This model has been validated via a data-fusion algorithm. The application of this model makes a contribution to the data-intensive analysing jobs and decision-making tasks in pavement construction engineering.

Anomalous Pressure-Induced Blue-Shifted Emission of Ionic Copper-Iodine Clusters: The Competitive Effect between Cuprophilic Interactions and Through-Space Interactions.

Developing ionic copper-iodine clusters with multiple emitting is crucial for enriching lighting and display materials with various colors. However, the luminescent properties of traditional ionic copper-iodine clusters are often closely associated with low-energy cluster-centered triplet emission, which will redshift further as the Cu⋅⋅⋅Cu bond length decreases. This article utilizes a pressure-treated strategy to achieve an anomalous pressure-induced blue-shifted luminescence phenomenon in ionic Cu4I6(4-dimethylamino-1-ethylpyridinium)2 crystals for the first time, which is based on dominant through-space charge-transfer (TSCT). Herein, we reveal that the more advantageous through-space interactions in the competition between cuprophilic interactions and through-space interactions can lead to a blue-shifted luminescence. High-pressure angle-dispersive X-ray diffraction and high-pressure infrared experiments show that the enhanced through-space interactions mainly originate from forming new intermolecular C-H⋅⋅⋅I hydrogen bonds and the enhancement of van der Waals interactions between organic cations and anionic clusters. Theoretical calculations and experimental studies of excited-state dynamics confirm that the blue-shifted emission is due to the increased energy gap between the excited triplet and ground states caused by the electron delocalization under stronger through-space interactions. This work deepens previous understanding and provides a new avenue to design and synthetic ionic copper-iodine clusters with high-energy TSCT emission.

Balancing Efficiency and Environmental Impacts in Greek Viticultural Management Systems: An Integrated Life Cycle and Data Envelopment Approach

Greek wines excel in quality and exports, but the viticultural sector faces significant challenges from complex supply chains, shifting European policies, and the growing need for sustainability amidst climate change and economic pressures. External environmental costs could affect significantly the decision-making process of farmers, reflecting a broader evaluation of sustainability in viticulture. This study evaluates the economic and environmental impacts of organic, integrated, and conventional viticulture management systems in Drama, Greece using a life cycle (LC) approach and data envelopment analysis (DEA) to determine efficiency, quantify environmental impacts in monetary terms, and incorporate these costs into the analysis. Organic management systems have lower energy consumption and emissions compared to integrated and conventional systems, with organic systems ranging from 4546 to 6573 kWh/ha in energy use and 1358 to 1795 kg CO2 eq./ha in emissions, while integrated and conventional systems range from 9157 to 12,109 kWh/ha and 2961 to 3661 kg CO2 eq./ha. The DEA analysis reveals that most organic systems perform efficiently when accounting for environmental costs, whereas conventional systems face significant efficiency declines, with only a few maintaining optimal performance. Policy-supported transitions based on the provider gets principle are crucial for balancing economic and environmental goals in viticulture, as the integration of shadow prices significantly impacts efficiency.

A review of the application development and key technologies of rotary engines under the background of carbon neutrality

Rotary engines possess advantages such as light weight, high power density, and strong fuel adaptability, which are essential for powertrain systems. They hold great potential in the field of power machinery. However, the development of rotary engines has been constrained by increasingly stringent emission regulations. Despite this, numerous scholars and institutions continue to optimize rotary engines, leading to a proliferation of related research. It is necessary to synthesize these findings to guide future promotion and application efforts. This review examines the current applications and development status of rotary engines globally. It summarizes the development of key technologies such as sealing techniques, rotor configurations, and ignition devices, which have achieved lower energy consumption and emissions. The suitability of rotary engines for automotive and unmanned aerial vehicle applications has also been reported. To further reduce carbon emissions, researchers have explored zero-carbon fuel rotary engines. Hydrogen-fueled rotary engines have demonstrated higher combustion efficiency. By integrating EGR, load control strategies, and ignition system layouts, they have addressed issues such as NOx emissions, knock, and leakage. The development of ammonia-hydrogen hybrid fuels is also a potential effective solution. Continuous innovative research indicates that, with their inherent advantages and the integration of alternative fuels and advanced ignition technologies, rotary engines have the potential to meet future energy and environmental requirements. This positions them as strong contenders in future diversified power systems.

Temperature dependence of Ce luminescence characteristics in LaBr3: Ce crystal

Despite the large interest in the scintillation properties of LaBr3:Ce, a detailed understanding of the underlying mechanism of temperature-dependence properties of Ce luminescence remains elusive. This study introduces a self-designed spectral apparatus to explore these properties in LaBr3:5%Ce. We observed a redshift phenomenon and band changes in the emission peak bands, indicating a reduction of the bond length between Ce and the host with increasing temperature. Moreover, the probability of low-energy peak emission decreases and the probability of high-energy peak emission increases, with increasing temperature was observed, suggesting a correlation with the proximity of Ce's 4f energy level to the valence band. Utilizing intensity parameters from the spectra, we identified the impact of temperature on LaBr3:Ce's self-absorption effect, revealing a significant self-absorption effect at the high-energy peak for the first time. A simple self-absorption model indicated that, despite high quantum efficiency of Ce, the overall self-absorption is minimal, establishing a correlation between the self-absorption coefficient of the high-energy peak and overall absorption. This research offers insights for developing radiation-resistant high-temperature luminescent devices and advances the field of high-temperature luminescent materials.

A new zero-dimensional hybrid antimony halide of (C25H46N)2SbCl5 with dual-emission and high quantum-efficiency for light-emitting application

Zero-dimensional (0D) organic-inorganic hybrid metal halides (OIHMHs) have received extensive attention due to their excellent photoelectric properties. Herein, a new 0D OIHMH single crystal, (C25H46N)2SbCl5, has been synthesized by slow antisolvent diffusion. In this crystal structure, C25H46N+ (C25H46N+ = Cetyldimethylbenzylammonium cations) cations separated SbCl52− to form a 0D square pyramid structure. (C25H46N)2SbCl5 single crystals (SCs) manifest bright orange-yellow dual-emission bands at 472 and 616 nm, while having a high photoluminescent quantum yield of 97.5 %. The lifetime of high energy (HE) emission and low energy (LE) emission at room temperature is 9.73 ns and 4.61 μs, respectively. Based on lifetime differences and temperature-dependent spectra, the HE emission band is ascribed to singlet self-trapped excitons (STEs), while the LE emission band with a broad full width at half maxima of 136 nm can be attributed to triplet STEs. (C25H46N)2SbCl5 appeared anti-thermal quenching behavior. In accordance with the luminescence characteristics of (C25H46N)2SbCl5, a warm white light-emitting diode device was fabricated with the correlated color temperature of 3410 K, the relevant color coordinate of (0.41, 0.39) and the color rendering index of 95.1, demonstrating (C25H46N)2SbCl5 a promising phosphor for solid-state light-emitting application.

Excited-State Dynamics of a Bright Fluorescent Dye with Precise Control of Emission Color Using Acid-Base Equilibrium, Intramolecular Charge Transfer, and Host-Guest Chemistry.

A fluorescent dye, a dithiophene-conjugated benzothiazole derivative (DTBz), was prepared to have high fluorescence emission quantum yields (ΦF) across various organic solvents. Its emission color modulation, from bright blue to deep red, was achieved through intramolecular charge transfer (ICT), acid-base equilibrium, and host-guest chemistry. Although it exhibits a weak solvatochromic effect, DTBz exhibited a bright fluorescence emission around 480 nm upon excitation at 390 nm in most solvents. In polar solvents, such as MeOH (methanol), EtOH (ethanol), DMF (N,N-dimethylforamide), and DMSO (dimethyl sulfoxide), an additional ICT emission band emerged around 640 nm, notably intense in DMSO, resulting in a bright greenish-white emission (ΦF = 0.67). The addition of 1,8-diazabicyclo[5,4.0]undec-7-ene (DBU) altered emission characteristics, reducing emission from the local excited (LE) state and enhancing ICT state emission. The degree of emission spectral change saturation with DBU addition varied with the solvent nature. Polar solvents with high dielectric constants, like DMSO and DMF, saw a complete disappearance of LE state emission with 5 equiv of DBU, resulting in a deep red emission (ΦFs of 0.53 and 0.48, respectively). Femtosecond transient absorption spectroscopy and time-resolved photoluminescence measurements elucidated the excited-state dynamics, revealing a long-lived excited state (τ-H = 10.3 ns) at a lower energy emission (640 nm), identified as DTBz-*, supported by transient absorption spectra analysis. Further analysis, including time-resolved fluorescence decay measurements and time-dependent density-functional theory (TD-DFT) calculations, underscored the role of deprotonation of DTBz's hydroxyl group in promoting the ICT process. The CIE coordination plot demonstrated wide linear emission color changes upon successive DBU additions in all solvents, while emission color precision was achieved through host-guest chemistry. Emission changes induced by DBU were reverted to the original state upon beta-cyclodextrin (β-CD) addition, with the 1H NMR study revealing the competition between acid-base equilibrium and host-guest complex formation as the cause of emission color change.

Effect of dipolar state on J-type aggregation of acceptor group modified pyrene-based push-pull systems

The present work demonstrates the ground and excited state aggregation behavior of two pyrene-based push–pull systems (Pyr-MC and Pyr-PyA) both in solid and solution state. The UV–Vis spectra of these molecules show a unique broaden spectral pattern at lower energy region (400–600 nm) in both H2O and solid state. Further, along with the local (intense) emission band, a new (less intense) band is appeared at higher wavelength region (∼550 nm) in water, which is due to the formation of aggregates. Interestingly, it is the lowest energy emission out of all previously reported emission by pyrene derivatives. The experimental results suggest the formation of J-type aggregation in solid and solution. The average lifetime of these molecules is also measured in different solvents. Intriguingly, the ground/excited state J-type aggregation in solid and solution are similar in nature in spite of different mode of intermolecular interactions, and are supported by experimental results. The dipolar state plays an important role on the J-type aggregation process. The QTAIM (quantum theory of atom in molecule) theoretical framework is applied to analyze and understand the properties of molecules in terms of the distribution of electrons and the topological features of the electron density within a molecule. Importantly, bond paths provide information about the nature of chemical bonds, including their strength and directionality.

Electrocatalytic Upgrading of CO2 to Light Olefins in Protonic Ceramic Electrochemical Cells

Light olefins (ethylene, propylene, butylene) are primary building blocks for chemical manufacturing of large volume products including organic chemicals, plastics, and even sustainable aviation fuels. Currently, the dominant commercial process for olefin production is steam cracking of naphtha or ethane, which is highly energy intensive and accounts for a large fraction of global CO2 emissions. To decarbonize olefin production processes, electrochemical CO2-to-olefin conversion coupled with renewable or low-emission energy sources including electricity and heat offers an attractive alternative. Previously, extensive research efforts have been devoted to low temperature electrochemical CO2 reduction in aqueous media, i.e., occurring below 100 °C. This approach, however, still faces enormous scientific and technological challenges in improving CO2 utilization, energy efficiency, and product selectivity. In this work, we have developed a new electrochemical process for direct conversion of CO2 to ethylene at intermediate temperatures (350-500°C) in an electrochemical membrane reactor. This process is based on high-performance protonic ceramic electrochemical cells (PCECs) that integrate CO2 hydrogenation reaction to produce olefins in the cathode and concurrent hydrogen generation reaction in the anode to provide hydrogen for CO2 conversion. Highly active and selective catalysts for CO2-to-olefin conversion have been identified and integrated into the PCECs. Both the catalytic and electrochemical performances of the integrated reactor system are evaluated and optimized. In contrast to the use of molecular H2 in conventional thermal catalytic pathways, the active hydrogen in PCECs could be sourced from different feedstocks including H2O, light alkanes, and ammonia, etc. This work also provides valuable insights into the selection and design of efficient catalysts for electrochemical CO2 conversion at elevated temperatures.

Dual-quartet phosphorescent emission in the open-shell M1Ag13 (M = Pt, Pd) nanoclusters

Dual emission (DE) in nanoclusters (NCs) is considerably significant in the research and application of ratiometric sensing, bioimaging, and novel optoelectronic devices. Exploring the DE mechanism in open-shell NCs with doublet or quartet emissions remains challenging because synthesizing open-shell NCs is difficult due to their inherent instability. Here, we synthesize two dual-emissive M1Ag13(PFBT)6(TPP)7 (M = Pt, Pd; PFBT = pentafluorobenzenethiol; TPP = triphenylphosphine) NCs with a 7-electron open-shell configuration to reveal the DE mechanism. Both NCs comprise a crown-like M1Ag11 kernel with Pt or Pd in the center surrounded by five PPh3 ligands and two Ag(SR)3(PPh3) motifs. The combined experimental and theoretical studies revealed the origin of DE in Pt1Ag13 and Pd1Ag13. Specifically, the high-energy visible emission and the low-energy near-infrared emission arise from two distinct quartet excited states: the core-shell charge transfer and core-based states, respectively. Moreover, PFBT ligands are found to play an important role in the existence of DE, as its low-lying π* levels result in energetically accessible core-shell transitions. This novel report on the dual-quartet phosphorescent emission in NCs with an open-shell electronic configuration advances insights into the origin of dual-emissive NCs and promotes their potential application in magnetoluminescence and novel optoelectronic devices.

Assessing the future impact of 12 direct air capture technologies

Direct Air Capture (DAC) is regarded as an effective method to decrease the concentration of CO2 in the atmosphere and thus alleviate the greenhouse effect. This article conducts a comparative analysis of the CO2 emissions of 12 state-of-the-art DAC technologies. The evaluations consider regional (EU, USA, and China) and temporal (years 2023, 2030, and 2050) energy supply variations. It is found that the CO2 emissions generally decrease over time for all the different regions considered. The best CO2 emission performance is found in Europe, followed by the United States and China. The evaluation also finds that currently a substantial number of DAC technologies could not achieve net-negative emission, especially for China. In 2050, most of the DAC technologies are found to perform significantly better in terms of their negative emission performance. We also found that the utilization of fossil fuels, especially coal, needed to operate the DAC process, substantially hinders its ability to achieve net-negative emission. Electrochemical-based technologies are found to outperform others in all scenarios, especially when powered with renewable electricity. The DAC technologies relying on steam-based sorbent regeneration can greatly reduce their CO2 emission when low-carbon energy is used for steam generation. Finally, in all the different scenarios, the DAC technologies incorporating high-temperature calcination regenerations exhibit the worst performance due to the lack of low-emission energies for generating fired heat.

Vibration-Dependent Dual-Phosphorescent Cu4 Nanocluster with Remarkable Piezochromic Behavior.

The dual emission (DE) characteristics of atomically precise copper nanoclusters (Cu NCs) are of significant theoretical and practical interest. Despite this, the underlying mechanism driving DE in Cu NCs remains elusive, primarily due to the complexities of excited state processes. Herein, a novel [Cu4(PPh3)4(C≡C-p-NH2C6H4)3]PF6 (Cu4) NC, shielded by alkynyl and exhibiting DE, was synthesized. Hydrostatic pressure was applied to Cu4, for the first time, to investigate the mechanism of DE. With increasing pressure, the higher-energy emission peak of Cu4 gradually disappeared, leaving the lower-energy emission peak as the dominant emission. Additionally, the Cu4 crystal exhibited notable piezochromism transitioning from cyan to orange. Angle-dispersive synchrotron X-ray diffraction results revealed that the reduced inter-cluster distances under pressure brought the peripheral ligands closer, leading to the formation of new C-H⋅⋅⋅N and N-H⋅⋅⋅N hydrogen bonds in Cu4. It is proposed that these strengthened hydrogen bond interactions limit the ligands' vibration, resulting in the vanishing of the higher-energy peak. In situ high-pressure Raman and vibrationally resolved emission spectra demonstrated that the benzene ring C=C stretching vibration is the structural source of the DE in Cu4.

Temperature-Dependent Photoluminescence from Well-Resolved Excited State Structures in Rare-Earth-Based Double Perovskites.

Lead-free halide double perovskites (DPs) have become a research hotspot in the field of photoelectrons due to their unique optical properties and flexible compositional tuning. However, the reports on the optical properties of DPs primarily concentrate on the room temperature state and only exhibit single emission band. Here, we synthesized Cs2NaYCl6:Sb3+, Dy3+ DPs by a solvothermal method to realize white light emission with photoluminescence (PL) quantum yield as high as 70.7%. The energy-transfer process from self-trapped excitons (STEs) to Dy3+ ions was revealed by optical characterization and theoretical simulation calculations. Interestingly, we observed the double-emission from low-energy STE emission of Sb3+ ions and Dy3+ emission at low temperatures, and the double-emission is consistent with the asymmetric doublet feature of the 3P1 → 1S0 transition split into two minima. The PL spectra further showed that the fluorescence intensity ratios of Dy3+ ions at 580 and 680 nm were strongly temperature-dependent, and the relative sensitivity is up to 1.79% K-1 at 360 K. Moreover, the near-infrared and radiation luminescence properties indicated that the Cs2NaYCl6:Sb3+, Dy3+ DPs also have good prospects for night vision and radiation detection, as well as the great potential for applications in solid-state illumination and optical temperature measurement.

Role of passivation ligand in exciton diffusion and emission mechanism of metal halide perovskite nanocrystal solid

Shorter-ligand passivated metal halide perovskite nanocrystal (PNC) solids possess smaller inter-NC edge distance which can potentially activate shorter-range nonradiative routes of energy transfer. However, these PNCs are prone to develop surface defects due to ligand detachment and the photogenerated excitons also have high probability to undergo dissociation. It remains unclear how these factors influence the exciton diffusion and emission mechanism of PNC solids. Herein, we prepare two PNC solids passivated with alkylamine and alkylacid ligands of different chain lengths and investigate the exciton diffusion and emission properties by combining time-resolved photoluminescence (PL) and low temperature PL spectroscopy. Our results show that due to the easy ligand detachment and rich surface defects, no prominent exciton transfer occurs in PNC solid passivated with short ligands, despite of the shorter distance between adjacent PNCs. In comparison, the PNC solid passivated with long ligands shows significant occurrence of exciton diffusion from high energy sites towards low energy sites. Accordingly, the PL spectra of thick PNC solid passivated with different ligands show a strikingly different evolution trend with decreasing temperature: in short ligand passivated PNC solid, an intrinsic emission is observed along with a defect-related emission arising from carrier trapping and subsequent radiative recombination, and both emissions are enhanced at lower temperature; in long ligand passivated PNC solid, high energy emission quenches while low energy emission is strengthened at lower temperature due to enhanced exciton transfer. This work reveals that the exciton diffusion and emission properties of PNC solid is strongly mediated by the passivation ligands, providing important insights for their applications in optoelectronic devices.

Evolution of Crack Source Mechanisms in Laboratory Hydraulic Fracturing on Harcourt Granite

Hydraulic fracturing has gained escalating significance in recovering unconventional reservoirs. However, the failure mechanism and its evolution with progressive fluid injection are not fully understood for granitic materials. To investigate, triaxial hydraulic fracturing on Harcourt granite and acoustic emission (AE) monitoring was performed by the self-developed multi-physical rock testing platform (MRTP). Source mechanism analysis suggests that tensile cracks account for the majority (62%) of all cracks throughout the hydraulic fracturing process. Tensile cracks with large energy are induced mainly around the borehole bottom, but their average energy is smaller than shear cracks. The entire hydraulic fracturing process is divided into three stages by injection measurements. In Stage 1, AE events are recorded with low energy emissions but high signal-to-noise ratios, revealing the initiation of hydraulic fractures before peak injection pressure. Tensile cracks are more dominant (78%) than other stages. In Stage 2, the number and magnitude of AE events increase exponentially along the trace formed in Stage 1. In Stage 3, hydraulic fractures have the largest magnitude among all stages. Shear cracks are nearly the same proportion as Stage 2, but more shear cracks with large magnitudes are observed following the trace formed by tensile cracks. A dense population of shear cracks can be found at the borehole bottom, and their distribution follows the average slip plunge of individual shear cracks induced by the injection fluid.

Excitation-Dependent Emission in Sb3+-Doped All-Inorganic Rare-Earth Double Perovskites for Anticounterfeiting Applications.

Achieving high-efficiency tunable emission in a single phosphor remains a significant challenge. Herein, we report a series of Sb3+-doped all-inorganic double perovskites, Sb3+:Cs2NaScCl6, with efficient excitation-dependent emission. In 0.5%Sb3+:Cs2NaScCl6, strong blue emission with a high photoluminescence quantum yield (PLQY) of 85% is obtained under 265 nm light irradiation, which turns into bright neutral white light with a PLQY of 56% when excited at 303 nm. Spectroscopic and computational investigations were performed to reveal the mechanism of this excitation-dependent emission. Sb3+ doping induces two different excitation channels: the internal transition of Sb3+: 5s2 → 5s5p and the electron transfer transition of Sb3+: 5s → Sc3+ 3d. The former one generates excited Sb3+ ions, which can undergo efficient energy transfer to populate the host self-trapped exciton (STE) state, yielding enhanced blue emission. The latter one leads to the formation of a new STE state with the hole localized on Sb3+ and the electron delocalized on the nearest Sc3+, which accounts for the newly exhibited low-energy emission. The difference in the excitation pathways of the two emitting STE states results in the highly efficient excitation-dependent emission, making the doped systems promising anticounterfeiting materials.

A delayed 400 GeV photon from GRB 221009A and implication on the intergalactic magnetic field

Large High Altitude Air Shower Observatory has detected 0.2 − 13 TeV emission of GRB 221009A within 2000 s since the trigger. Here we report the detection of a 400 GeV photon, without accompanying prominent low-energy emission, by Fermi Large Area Telescope in this direction with a 0.4 days’ delay. Given an intergalactic magnetic field strength of about 4 × 10−17 G, which is comparable to limits from TeV blazars, the delayed 400 GeV photon can be explained as the cascade emission of about 10 TeV gamma rays. We estimate the probabilities of the cascade emission that can result in one detectable photon beyond 100 GeV by Fermi Large Area Telescope within 0.3 − 1 days is about 2% whereas it is about 20.5% within 0.3 − 250 days. Our results show that Synchrotron Self-Compton explanation is less favored with probabilities lower by a factor of about 3 − 30 than the cascade scenario.

Beetaloo gas, hydrogen and geothermal resources – insights from 3D basin modelling

The Beetaloo Sub-basin hosts a large proven shale gas resource, and this study demonstrates the opportunities for other low-emission energy sources including geothermal energy and natural hydrogen. CSIRO has developed a 3D basin model that predicts reservoir rock properties, pore pressure, composition of hydrocarbons and gas capacity of the Velkerri and Kyalla shales. Kinetic modelling also demonstrates that where Velkerri shale is overmature for hydrocarbons it potentially generated significant amounts of free molecular hydrogen. However, the proportion of this hydrogen currently preserved in the basin is unknown. The model also reveals considerable temperature anomalies around specific structural domains with heat flow up to 100 mW/m−2, and these are likely associated with radiogenic basement lithologies. These thermal domains are targets to further investigate geothermal and natural hydrogen resource potential in the Beetaloo Sub-basin.