Inorganic Structures Research Articles

Time-dependent Phosphorescence Color of Carbon Dots in Binary Salt Matrices through Activations by Structural Confinement and Defects for Dynamic Information Encryption.

The emergence of time-dependent phosphorescence color (TDPC) materials has taken information encryption to high-security levels. However, due to the only path of exciton transfer, it is almost impossible to obtain TDPC for chromophores with a single emission center. Theoretically, in inorganic-organic composites, the exciton transfer of organic chromophores depends on the inorganic structure. Here, we assign two structural effects to inorganic NaCl by metal (Mg2+ or Ca2+ or Ba2+ ) doping, which triggers the TDPC performance of carbon dots (CDs) with a single emission center. The resulting material is used for multi-level dynamic phosphorescence color 3D coding to achieve information encryption. The structural confinement activates the green phosphorescence of CDs; while the structural defect activates tunneling-related yellow phosphorescence. Such simply doped inorganic matrices can be synthesized using the periodic table of metal cations, endowing chromophores with tremendous control over TDPC properties. This demonstration extends the design view of dynamic luminescent materials.

Time‐dependent Phosphorescence Color of Carbon Dots in Binary Salt Matrices through Activations by Structural Confinement and Defects for Dynamic Information Encryption

AbstractThe emergence of time‐dependent phosphorescence color (TDPC) materials has taken information encryption to high‐security levels. However, due to the only path of exciton transfer, it is almost impossible to obtain TDPC for chromophores with a single emission center. Theoretically, in inorganic‐organic composites, the exciton transfer of organic chromophores depends on the inorganic structure. Here, we assign two structural effects to inorganic NaCl by metal (Mg2+ or Ca2+ or Ba2+) doping, which triggers the TDPC performance of carbon dots (CDs) with a single emission center. The resulting material is used for multi‐level dynamic phosphorescence color 3D coding to achieve information encryption. The structural confinement activates the green phosphorescence of CDs; while the structural defect activates tunneling‐related yellow phosphorescence. Such simply doped inorganic matrices can be synthesized using the periodic table of metal cations, endowing chromophores with tremendous control over TDPC properties. This demonstration extends the design view of dynamic luminescent materials.

New Halide-Based Sodium-Ion Conductors Na3Y2Cl9 Inversely Designed by Building Block Construction.

Due to the excellent ionic conductivity and compatibility with high-voltage cathodes, halide-based superionic conductors as promising electrolytes have received widespread attention. A series of halide-based conductors, including Na3YCl6, are investigated aiming to find new solid electrolytes for sodium-ion batteries. However, Na3YCl6 with high ionic conductivity is meta-stable in thermostability while the stable phase exhibits poor ionic transport properties. In this work, we find that the coplanar formed anionic group (Y2Cl9)3- is the result of a combination of the structural features of the fast ion phase and stable phase of Na3YCl6 by systematic analysis of crystal structures. Aiming to find fast sodium-ion conductors, the three-step structure construction method using functional (Y2Cl9)3- groups as building blocks is proposed, and three new crystal structures in the composition of Na3Y2Cl9 with the space group of P63, Cc, and R32 are obtained. Na+ transport properties, thermostability, and electrochemical window of these structures with various symmetries are investigated by first-principles calculation methods. The results show that the principle to inverse design crystal structures of halides by basic blocks, e.g., anion groups and mobile cations, is proven to be effective and successful. For P63-Na3Y2Cl9 with outstanding transport properties, the simulation results indicate that its superionic behavior is attributed to the coherent diffusion connecting two directions. The synchronization of the migration pathways along the ab plane and the migration pathways along the c direction promotes the Na ion conductivity in Na3Y2Cl9. Our research will promote the understanding of the transport mechanism in halide-based electrolytes, and the structure construction method based on functional basic building blocks and special stacking modes will accelerate the inverse design of inorganic crystal structures.

Fabrication of Modified Polyurethane Sponge with Excellent Flame Retardant and the Modification Mechanism

Research on polyurethane sponge (PUS), a widely used polymer material, and its flame-retardant performance is of great significance. In this study, PUS was modified to prepare a highly efficient flame-retardant composite using a soaking method. The PUS nearly vanished at 11 s after ignition, and the solid residue rate of the PUS was 5.65 wt% at 750 °C. The net structure, composed of nano SiO2, was maintained in the modified PUS at 750 °C, and the solid residue rate was 69.23%. The maximum HRR of the PUS decreased from 617 W/g to 40 W/g and the THR of the sample reduced from 33 kJ/g to 9 kJ/g after modification. The results suggested that the modified PUS gained excellent flame-retardant performance. The flame-retardant layer in the modified PUS was amorphous. The surface of the modified PUS was rich in Si, O, and C elements and lacked a N element, suggesting that inorganic flame retardants were abundant on the surface layer of the modified PUS. The Si-O-C vibration and Si-O-Si stretching in the modified PUS indicates that the organic–inorganic hybrid structure formed on the PUS surface, which could be attributed to the polymerization and condensation of the silica precursor. Thus, the modified PUS provided an excellent flame-retardant layer. The results are of interest for producing efficient flame-retardant PUS using a simple method.

Moisture-Induced Ionovoltaic Electricity Generation by Manipulating Organic–Inorganic Hybrid Halide Perovskites

Attempts to satisfy the vast demands for electric power in our daily lives and to address the depletion of existing fossil fuels have led to the development of new energy conversion technologies. Herein, we present a different type of electric generation, called ionovoltaic electricity generation (IEG), that results from manipulating organic–inorganic hybrid halide perovskite structures with moisture. This IEG can generate an open-circuit voltage of up to ∼0.5 V and a short-circuit current density of ∼0.1 mA cm–2, which is sufficient to power small electronic devices. In this work we have utilized the transformation of structurally zero-dimensional perovskite, specifically MA4PbBr6·2H2O, to three-dimensional MAPbBr3 in the presence of humidity. Flexible power supply devices made of organic–inorganic hybrid perovskite layers are designed and fabricated for harvesting the energy from human breath and some other real-life conditions. This work opens a new direction in the field of organic–inorganic hybrid halide perovskites and offers an extremely simple method for energy conversion of practical importance.

Prediction of large magnetic moment materials with graph neural networks and random forests

Magnetic materials are crucial components of many technologies that could drive the ecological transition, including electric motors, wind turbine generators and magnetic refrigeration systems. Discovering materials with large magnetic moments is therefore an increasing priority. Here, using state-of-the-art machine learning methods, we scan the Inorganic Crystal Structure Database (ICSD) of hundreds of thousands of existing materials to find those that are ferromagnetic and have large magnetic moments. Crystal graph convolutional neural networks (CGCNN), materials graph network (MEGNet) and random forests are trained on the Materials Project database that contains the results of high-throughput DFT predictions. For random forests, we use a stochastic method to select nearly one hundred relevant descriptors based on chemical composition and crystal structure. This gives results that are comparable to those of neural networks. The comparison between these different machine learning approaches gives an estimate of the errors for our predictions on the ICSD database. Validating our final predictions by comparisons with available experimental data, we found 15 materials that are likely to have large magnetic moments and have not been yet studied experimentally.

Local Atomic Configurations in Intermetallic Crystals: Beyond the First Coordination Shell.

We have used a combined geometrical-topological approach to analyze 21,697 intermetallic crystal structures stored in the Inorganic Crystal Structure Database. Following a geometrical scheme of close packing of balls, we have considered the three most typical polyhedral atomic environments of the icosahedral, cuboctahedral, or twinned cuboctahedral shape as well as multi-shell (up to four shells) local atomic configurations (LACs) based on these cores in 10,657 unique crystal structure determinations. In total, half of intermetallic structures have been found to contain one of these configurations, with the icosahedral LACs being the most frequent. We have revealed that even a two-shell configuration strongly predetermines the overall connectivity (topological type) of an intermetallic crystal structure. The chemical and stoichiometric composition of the multi-shell LACs generally obeys the close-packing model: the number of atoms in the subsequent shells (Nk) varies around the value Nk = 10k2 + 2, which is valid for the same size atoms, to reach the densest packing for the kth shell. Deviations from the revealed regularities often indicate inconsistencies in the crystallographic information, unusual features of the structure, or the existence of more stable phases that can be used for the validation of experimental and modeling data.

High-throughput search for potential permanent magnet materials

High-performance permanent magnets, which have a wide range of applications in the information age, are characterized by significant magnetic anisotropy mainly affected by spin-orbit coupling (SOC). The authors perform a highly efficient search for permanent magnet materials in the inorganic crystal structure database by focusing on materials containing $3d$ transition elements with specific Wyckoff positions, where certain partially occupied orbital multiplets can significantly enhance the effect of SOC. According to common standards of permanent magnets, the authors propose five new permanent magnet candidates. They believe that these potential permanent magnet materials deserve further experimental study.

3.1: Invited Paper: Improving the front emission of Micro‐LED by using a sidewall light guide structure

Micro‐LED is one of the most promising display devices, which has Micron‐sized inorganic structure. The miniaturized size of Micro‐LED leads to a large amount of sidewall emission, which causes crosstalk for display devices. To solve the problem, this paper proposes a novel Micro‐LED structure by designing a sidewall light guide structure where SiO2 and TiO2 layers are successively added to the Micro‐LED's sidewall to form a total reflection layer. Thereby, large part of the light emitting from sidewall can be guided to the front of this structure. The simulation results show that RGB Micro‐LEDs with the sidewall light guide structure can improve the efficiency of front emission in the range of sidewall inclination degree from 0° to 50°. Further, the ratio of front emission to the total emission can be improved to 68%.

Multifractal Analysis of the Structure of Organic and Inorganic Shale Pores Using Nuclear Magnetic Resonance (NMR) Measurement

The multifractal structure of shale pores significantly affects the occurrence of fluids and the permeability of shale reservoirs. However, there are few studies on the multifractal characteristics of shale pores that distinguish between organic and inorganic pores. In this study, we obtained the pore size distribution (PSD) of organic and inorganic shale pores separately by using a new NMR-based method and conducted a multifractal analysis of the structure of organic and inorganic shale pores based on PSD. We then investigated the geological significance of the multifractal characteristics of organic and inorganic shale pores using two multifractal characteristic parameters. The results showed that the structures of both organic and inorganic pores have multifractal characteristics. Inorganic pores have stronger heterogeneity and poorer connectivity compared to organic pores. The multifractal characteristics of inorganic pores significantly affect shale permeability and irreducible water saturation. Greater heterogeneity in the inorganic pore structure results in lower shale permeability and higher irreducible water saturation. Meanwhile, better connectivity leads to higher shale permeability and lower irreducible water saturation. The multifractal characteristics of organic pores significantly affect the shale adsorption capacity and have a weak impact on irreducible water saturation. Greater heterogeneity in the organic pore structure results in the shale having stronger adsorption capacity and higher irreducible water saturation The results also indicate that the multifractal characteristic parameters of inorganic pores can be regarded as an index for estimating the irreducible water saturation and flowback rate of fracturing fluid, and the multifractal characteristic parameters of organic pores can be regarded as an index for evaluating the quality of shale reservoirs.

Large-Area Flexible Electrochromic Devices with High-Performance and Low-Power Consumption Enabled by Hydroxyhexyl Viologen-Substituted Polyhedral Oligomeric Silsesquioxane

In this work, we prepared octa-hydroxyhexyl viologen-substituted polyhedral oligomeric silsesquioxane (OHHV-POSS) as an organic–inorganic composite material applicable for large-area flexible electrochromic devices (FECDs). The organic–inorganic hybrid structure supported by the POSS cage and the enhanced interaction between hydroxyl end-groups and lithium salts can effectively increase the ionic conductivity of the ion gel films, thereby improving the electrochromic performance capabilities. Homogeneous ion gel was obtained with polyvinyl butyral and a lithium salt, and outstanding electrochromic properties were observed during electrochromic device operations. The FECDs of various sizes were fabricated for systematic evaluation, and the device of up to 22.5 × 19.5 cm2 was successfully constructed using the simple doctor blade coating method. The prepared large-area FECDs achieved a large transmittance difference of 70.0% at 604 nm, fast switching times of 21.1 and 18.0 s, high coloration efficiency of 260.61 cm2/C, long-term cycling stability of up to 300 cycles, and low power consumption of about 250 μW/cm2. Furthermore, the device was maintained stably in various application tests for heat insulation and storage, UV resistance, and mechanical stability. High performance and low power consumption of OHHV-POSS prove suitable for large-area FECDs, suggesting promising potential for smart windows, wristbands, and eyewear products.

Single Amino Acid Modifications for Controlling the Helicity of Peptide-Based Chiral Gold Nanoparticle Superstructures.

Assembling nanoparticles (NPs) into well-defined superstructures can lead to emergent collective properties that depend on their 3-D structural arrangement. Peptide conjugate molecules designed to both bind to NP surfaces and direct NP assembly have proven useful for constructing NP superstructures, and atomic- and molecular-level alterations to these conjugates have been shown to manifest in observable changes to nanoscale structure and properties. The divalent peptide conjugate, C16-(PEPAu)2 (PEPAu = AYSSGAPPMPPF), directs the formation of one-dimensional helical Au NP superstructures. This study examines how variation of the ninth amino acid residue (M), which is known to be a key Au anchoring residue, affects the structure of the helical assemblies. A series of conjugates of differential Au binding affinities based on variation of the ninth residue were designed, and Replica Exchange with Solute Tempering (REST) Molecular Dynamics simulations of the peptides on an Au(111) surface were performed to determine the approximate surface contact and to assign a binding score for each new peptide. A helical structure transition from double helices to single helices is observed as the peptide binding affinity to the Au(111) surface decreases. Accompanying this distinct structural transition is the emergence of a plasmonic chiroptical signal. REST-MD simulations were also used to predict new peptide conjugate molecules that would preferentially direct the formation of single-helical AuNP superstructures. Significantly, these findings demonstrate how small modifications to peptide precursors can be leveraged to precisely direct inorganic NP structure and assembly at the nano- and microscale, further expanding and enriching the peptide-based molecular toolkit for controlling NP superstructure assembly and properties.

Artificial p–n‐like Junction Based on Pure 2D Organic–Inorganic Halide Perovskite Structure Having Naphthalene Diimide Acceptor Moieties

Abstract2D organic–inorganic perovskites are an emerging class of materials with great potential for optoelectronics since a wide variety of large functional chromophores can be regularly incorporated. Among this new type of materials, hybrid perovskite systems incorporating strong electron acceptor molecules are considered as a promising approach to designing a new type of functional 2D perovskites for optoelectronics. In this work, a rare example of organic–inorganic 2D perovskite incorporating strong acceptors such as naphthalene diimide (NDI) building blocks between inorganic sheets is presented. This hybrid architecture forms highly air‐stable thin films with a structure consisting of inorganic perovskite monolayers of metal‐halide octahedra separated by bilayers of NDI‐based organic cations. The presence of strong electron‐accepting moieties in this multifunctional donor–acceptor hybrid heterostructure leads to a rare type II heterojunction in which the excitons can be efficiently dissociated via the electron‐transfer process and in which holes and electrons can be easily confined in the inorganic and organic sublayers, respectively. Such an ultimate p–n heterojunction shows improved photoconduction properties with a photocurrent multiplied by ≈40 under white‐light illumination in comparison to a similar 2D perovskite structure containing optically and electrically inert alkyl chains as organic components.

Protein inorganic hybrid nanoflowers of a microbial carbonic anhydrase as efficient tool for the conversion of CO2 into value added product

AbstractBACKGROUNDCarbonic anhydrase (CA) is one of the most widely distributed enzymes among plants, animals, and microorganisms, and it has an enormous ability to capture carbon dioxide (CO2). However, the real‐time application of CA is still a challenge due to its low operational stability, its difficulty in recovery from the reaction medium, and its poor durability.RESULTSThe synthesis of insoluble protein inorganic hybrid structures at nanoscale was proven as quite useful to catalyze enzymatic biotransformation. Here, CA nanoflowers (CANF) were synthesized with the self‐assembly of metal phosphate and CA. The synthesis of CANF was performed using 0.2 mg mL−1 protein and 2.0 mM CuSO4 at 4 °C under mild shaking conditions. The CANF exhibited optimum activity at pH 7.5 and a temperature of 40°C. The synthesized CANF were used for CO2 conversion under optimized conditions and their kinetic parameters were studied using p‐NPA hydrolysis. The Vmax and Km of CANF were 185.18 μmol min−1 mL−1 and 4.72 mM, compared with those of free CA, 166.66 μmol min−1 mL−1 and 5.12 mM, respectively. The stability of CANF has improved remarkably. The CANF made of metal ions and protein showed higher stability and enzyme activity than free enzymes. Furthermore, the CANF showed good reusability due to their mechanical properties and monodispersity. The production of CaCO3 by CANF was 1.71‐fold higher than that by free CA.CONCLUSIONThe newly formed CANF showed flower‐like morphology with good catalytic activity. This study demonstrated that CANF technology has a bright future in the conversion of CO2 into CaCO3. © 2023 Society of Chemical Industry (SCI).

Sequential Assembly and Stabilization of Cu6S6 Octahedral Clusters in NaCl-, NiAs-, and CdI2-Related Structures and Their Utility toward Thermochromism and Multicomponent Hantzsch Reaction.

Seven new inorganic-organic coordination polymer compounds have been synthesized and their structures are determined by single-crystal structure determination. The compounds were prepared by the sequential assembly of a [Cu6(mna)6]6- moiety in the presence of a Mn salt and a secondary amine ligand. Of the seven compounds, [{Cu6(mna)6}Mn3(H2O)(H2O)1.5]·5.5H2O (I), [{Cu6(mna)6}Mn3(H2O)(Im)1.5]·3.5H2O (Ia), [{Cu6(mna)6}{Mn(BPY)(H2O)}2{Mn(H2O)4}]·2H2O (III), and [{Cu6(mna)6}{Mn(BPE)0.5(H2O)2}2{Mn(BPE)(H2O)2}] (IV) have a three-dimensional structure, whereas [{Cu6(mna)4.5(Hmna)1.5}{Mn(BPA)(H2O)2}{Mn(H2O)}]{Mn0.25(H2O)3}·7H2O (II), [{Cu6(mna)6}{Mn(4-BPDB)0.5H2O}{Mn(H2O)2}].{Mn(H2O)6}·6H2O (V), and [{Cu6(mna)4(Hmna)2}·{Mn(H2O)3}2]·(4-APY)2·6H2O (VI) have a two-dimensional structure. Some of the prepared compounds exhibit structures that closely resemble the classical inorganic structures, such as NaCl (Ia, III), NiAs (I), and CdI2 (IV and VI). The stabilization of such simple structures from the assembly of octahedral Cu6S6 clusters and different Mn species and aromatic nitrogen-containing ligands suggests the subtle interplay between the constituent reactants. The compounds were examined for the multicomponent Hantzsch reaction, which gave the product in good yields. The compounds, II and VI, on heating to 70 °C change color reversibly from pale yellow to deep red, which suggests the possible use of these compounds as thermochromic materials. The present study suggests that the Cu6S6 octahedral clusters can be assembled into structures that resemble classical inorganic structures.

Design of P-decorated POSS towards flame-retardant, mechanically-strong, tough and transparent epoxy resins

Epoxy resins (EPs) are known for their durability, strength, and adhesive properties, which make them a versatile and popular material for use in a variety of applications, including chemical anticorrosion, small electronic devices, etc. However, EP is highly flammable due to its chemical nature. In this study, phosphorus-containing organic–inorganic hybrid flame retardant (APOP) was synthesized by introducing 9, 10-dihydro-9-oxa-10‑phosphaphenathrene (DOPO) into cage-like octaminopropyl silsesquioxane (OA-POSS) via Schiff base reaction. The improved flame retardancy of EP was achieved by combining the physical barrier of inorganic Si-O-Si with the flame-retardant capability of phosphaphenanthrene. EP composites containing 3 wt% APOP passed the V-1 rating with a value of LOI of 30.1% and showed an apparent reduction in smoke release. Additionally, the combination of the inorganic structure and the flexible aliphatic segment in the hybrid flame retardant provides EP with molecular reinforcement, while the abundance of amino groups facilitates a good interface compatibility and outstanding transparency. Accordingly, EP containing 3 wt% APOP increased in tensile strength, impact strength, and flexural strength by 66.0 %, 78.6 %, and 32.3 %, respectively. The EP/APOP composites had a bending angle lower than 90°, and their successful transition to a tough material highlights the potential of this innovative combination of the inorganic structure and the flexible aliphatic segment. In addition, the relevant flame-retardant mechanism revealed that the APOP promoted the formation of a hybrid char layer containing P/N/Si for EP and produced phosphorus-containing fragments during combustion, showing flame-retardant effects in both condensed and vapor phases. This research offers innovative solutions for reconciling flame retardancy & mechanical performances and strength & toughness for polymers.

Organic–Inorganic Nanocomposites of Aspergillus terreus Extract and Its Compounds with Antimicrobial Properties

Due to its distinct, atypical features and possible applications, three-dimensional (3D) hierarchical nanoflowers have sparked considerable interest. Copper (II) ions were employed as inorganic components in this study, whereas various extracts from Aspergillus terreus and their extracted main components were used as organic components. Extracts from A. terreus and its isolated principal component molecules can first form complexes with copper ions, and these complexes subsequently become nucleation sites for primary copper phosphate crystals, showing interactions using an easy and successful self-assembly template synthesis technique. Therefore, the process results in the formation of 3D nanoflowers among the A. terreus extract and its remoted important additives in addition to copper ions, ensuing in a completely unique round flower-like shape containing loads of nanopetals under the most excellent conditions along with pH, attention of organic–inorganic additives, temperature, and the quantity of copper nitrate on nanoflower formation. Furthermore, A. terreus and its isolated major components, Cu3(PO4)2 nanoflowers, seemed to have a remarkable antibacterial effect. Our findings highlight the benefits of nanoflowers made with A. terreus and its isolated secondary metabolites of inorganic structures, which could be used in industrial biocatalysts, biosensors, and environmental chemistry.

Sphere-like Naphthalene-Based Microporous Nickel Phosphonate Facile for Asymmetric Supercapacitor Devices and Bifunctional Oxygen Electrocatalysts

To produce clean energy due to the lack of fossil fuels, the development of cost-effective and highly efficient energy storage devices and multifunctional electrocatalysts is essential to substitute noble metal-based electrocatalysts. In this context, transition metal-based nickel phosphonate material (NiNAP) has been synthesized using 1,1′-binaphthyl-2,2′-diyl hydrogenphosphate and nickel nitrate hexahydrate in a hydrothermal reaction pathway in the absence of a templating pathway. The organic–inorganic hybrid structure with microporous arrays as a potential electrode material facilitates energy storage and conversion reactions. For the first time, a sphere-like NiNAP material has been developed, which is a potential electrode material for asymmetric supercapacitor applications with high specific capacitance and both oxygen evolution reaction (OER) and oxygen reduction reaction (ORR) with a low overpotential and higher current density. Moreover, the NiNAP material exhibits a specific capacitance of 4456 F g–1 in three-electrode assembly and 455 F g–1 in asymmetric supercapacitor at a scan rate of 1 mV s–1, where the energy and power density are estimated to be 204 W h kg–1 and 409 W kg–1, respectively. Interestingly, the NiNAP material displays outstanding catalytic activity toward OER with a low overpotential of 242 mV at the current density of 10 mA cm–2 and excellent ORR activity with an onset potential of 0.74 V vs RHE. Also, it shows long-term stability without significant changes in the current density for OER and ORR.

Shooting mid-infrared nonlinear optical materials with targeted balance performances in ternary d0-transition metal oxides through first-principles

Heavy metal oxides are emergent candidates for mid-infrared nonlinear optical (NLO) materials, which might achieve a targeted balance property between the idea band gaps and large NLO coefficients. However, the ternary d0-transition metal oxides as mid-infrared NLO materials have not been systematically investigated by the first-principles. Herein, taking ternary d0-transition metal oxides as a research subject, we collected 94 non-centrosymmetric compounds in the inorganic crystal structure database for screening excellent mid-infrared NLO crystals. Among them, seven compounds are highlighted: HT-La2Ti2O7, ZrMo2O8, Rb3V5O14, β-Tl3VO4, La2MoO6, WO2Cl2, and WOCl4. They have a good balance between the wide band gaps 3.01–4.33 eV and large NLO coefficients of 0.5–0.7 × AgGaS2 (d36 = 13.4 p.m./V), simultaneously possess moderate birefringence of 0.055–0.438 at 1064 nm. This study will provide a guideline for exploring new mid-infrared NLO materials with targeted balance performances in ternary d0-transition metal oxides.

Petrographic, mineralogical, morphological and organic constraints of the Permian shaly-coal in the Tuli Basin of Limpopo-Area Karoo-Aged basin, South Africa: Implication for potential gas generation

The transition to a low-carbon energy source from coal has become imperative to mitigating the escalating climate change crisis. This study aims to investigate the organic-rich shale core samples of the Limpopo-Area Karoo Basin, retrieved from the borehole at depth 480–580 m. These samples were subjected to petrographic, mineralogical, morphological, and kerogen-type analysis to investigate potentials for shale gas generation. The petrographic analysis reveals maceral group mainly comprised of vitrinite group with some liptinite and inertinite and mineral compositions. The preponderance of pyrite framboids (1.6–12%) indicate redox of FeS2 as a precursor to methane gas generation in anoxic condition. The x-ray diffractometer (XRD) reveals the presence of quartz, albite, microcline, dolomite, pyrite and clay minerals which alluded to the mineral composition indicated by the petrographic analysis. The clay mineral component consists of montmorillonite, illite, chlorite, and mixed layered illite/smectite (I/S) in the Madzaringwe samples. The representative scanning electron microscopy-Energy Dispersive X-ray (SEM-EDX) images of the studied shales depict a combination of organic-matter, groundmass mineral, micro-fracture pore structures reflecting polyframboidal pyrite and carbonate dissolution morphology. The total organic carbon (TOC) contents averaging at 47 wt%, indicating an excellent source rock. The Rock-Eval 6 programmed pyrolysis samples showed S2 value (15.25–16.47 mg HC/g rock) with an average of 15.69 mg HC/g rock and Hydrogen index (HI) (34.0–37.0 mg HC/g TOC) indicating a Type-III Kerogen dominance prone to gas generation. The shale showed Tmax values (464–470 °C) averaging at 467.2 °C, yielding a thermally mature condensate wet-gas. This study reveals that the Permian carbonaceous rock tends to generate gas which can be hosted mainly by the organic matter pore structures, inorganic and micro-fracture pore structures.