Journal of the Indian Chemical Society最新文献

{"title":"Development and performance analysis of cold storage systems utilising aluminum oxide (Al2O3) nanoparticle-enhanced phase change materials integrated with photovoltaic solar energy","authors":"M.D. Ahsan ,&nbsp;Prabha Chand ,&nbsp;Kumari Namrata","doi":"10.1016/j.jics.2024.101565","DOIUrl":"10.1016/j.jics.2024.101565","url":null,"abstract":"<div><div>The research objective was to create and evaluate enhanced phase change material (PCM) containers for cold storage systems that employ PCMs fortified with aluminum oxide (Al2O3) nanoparticles. Polyethylene Terephthalate Glycol (PETG) plastic was used to create a PCM container utilising 3D printing technology, which solved leakage problems and increased durability. Aluminium oxide (Al₂O₃) nanoparticles (75 nm) were added to Micronal® DS 5008 X, an organic paraffin wax-based PCM, at different mass percentages (1 %, 2 %, and 3 %), to improve thermal conductivity. This PCM was chosen for its exceptional thermal energy storage capabilities. In order to ensure uniform nanoparticle distribution, ultrasonic dispersion was used to create the nanoparticle-enhanced PCM (n-PCM) mixes. K-type thermocouples and silicone rubber heaters were used in the experimental setup to imitate high sun irradiation conditions, and temperature readings were taken with a data logger. Thermal characteristics of PCMs and n-PCMs were evaluated using Differential Scanning Calorimetry (DSC) analysis. As a consequence of the considerable reduction in operating temperatures and improvement in thermal conductivity, the results showed that adding 2 % Al₂O₃ nanoparticles produced the best thermal control. Though they were still within practical limits for thermal energy storage, the latent heat of fusion and heat capacity were somewhat decreased with the inclusion of nanoparticles. At 1 % and 2 % Al₂O₃ concentrations, the heat transfer coefficients were improved; at higher concentrations, however, thermal performance was reduced due to nanoparticle aggregation and increased viscosity. Electrical performance investigation demonstrated a 12 % reduction in energy consumption and a peak photovoltaic (PV) system efficiency of 16.0 % with 2 % Al2O3. Elevated levels of nanoparticles (3 %) resulted in increased energy use and compromised thermal regulation.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 2","pages":"Article 101565"},"PeriodicalIF":3.2,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143140669","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Effects of van der Waals interactions on the dipole moment and adsorption energy of H2O on Au(100) and Cu(100) surfaces: Density functional theory study","authors":"Walid Iken ,&nbsp;Hayat EL Ouafy ,&nbsp;Soukaina Naciri ,&nbsp;Mohamed Reda Chriyaa ,&nbsp;Loubna Halil ,&nbsp;Mouna Aamor ,&nbsp;Mouad Boutkbout Nait Moudou ,&nbsp;Tarik EL Ouafy","doi":"10.1016/j.jics.2025.101597","DOIUrl":"10.1016/j.jics.2025.101597","url":null,"abstract":"<div><div>The process of water adsorption on metal surfaces plays an important role in technological fields, such as electrochemistry, astrophysics, heterogeneous catalysis, and materials science. In this work, we studied the adsorption of water molecules on the metallic surfaces Au(111) and Cu(111) using functional theory (DFT) and incorporating a set of exchange-correlation functionals (PBE, BLYP, LDA, VDW-DF-OB86, VDW-DF-C09, and VDW-DF2-C09) to account for van der Waals effects. After stabilizing the system, two layers of water molecules were obtained on the metal, with the first layer having hydrogen atoms oriented upwards and the second layer having hydrogen atoms oriented downwards. We found that as water molecules approached the surface, there was an increased deviation in the geometric parameters and dipole moment of the upward-oriented water molecules compared to those oriented downwards. We demonstrated that the presence of the metallic substrate contributes to increasing the polarization of the water molecule, such that the dipole moment of the water molecule at the surface is greater than that of the isolated molecule measured experimentally (μ = 1.855 D). Since the dipole moment is a vector quantity oriented from the negative pole to the positive pole, the total dipole moment required us to calculate the angle between water molecules with different orientations. We found that these angles are approximately linear (θ ≈ 180°), and we confirmed that the total dipole moment increases rapidly and exponentially as the molecules approach the surface.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 2","pages":"Article 101597"},"PeriodicalIF":3.2,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143140688","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Target based synthesis, medicinal evaluation and in silico modeling of thiazole incorporating bis-Schiff bases: Ligands protein interaction against α amylase and α glucosidase insight","authors":"Shoaib Khan ,&nbsp;Tayyiaba Iqbal ,&nbsp;Rafaqat Hussain ,&nbsp;Tayyaba Zahoor ,&nbsp;Mohammad Shahidul Islam","doi":"10.1016/j.jics.2025.101609","DOIUrl":"10.1016/j.jics.2025.101609","url":null,"abstract":"<div><div>Thiazole based compounds have strong anti-diabetic potential. In order to treat diabetes mellitus, thiazole based <em>bis</em>-Schiff base derivatives were synthesized in the present research work. All of the synthesized compounds were structurally analyzed via ¹³C NMR, ¹H NMR, as well as HREI-MS. Biological profile of all the compounds was assessed to explore effective anti-diabetic therapeutic agent in comparison to reference drug acarbose. Analogue <strong>4</strong> with IC₅₀ = <strong>1.50 ± 0.40 and 2.60 ± 0.30 μM</strong> against alpha-amylase and alpha-glucosidase emerged as leading drug candidate with excellent inhibition. The trifluoromethyl moiety in analogue <strong>4</strong> engages enzyme's active site via a hydrogen bonding. Molecular docking investigation provided insight into binding interactions of potent compounds with target enzymes and arene-arene, arene-H and arene-cation interactions were visualized for potent compounds against target enzymes. Moreover, the ADME analysis was used to investigate drug-like characteristics of lead compounds.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 3","pages":"Article 101609"},"PeriodicalIF":3.2,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143348520","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Numerical modelling of a fixed bed column for the Cr(VI) adsorption using pyrrole coated nanocomposite","authors":"P.N. Mary Lissy ,&nbsp;G. Madhu ,&nbsp;Roy M. Thomas","doi":"10.1016/j.jics.2025.101568","DOIUrl":"10.1016/j.jics.2025.101568","url":null,"abstract":"<div><div>Experiments were conducted using a PPy/Al₂O₃–Fe₂O₃ nanocomposite in a packed bed column to examine the impact of various factors such as depth of bed, rate of flow and concentration on the exclusion of Cr (VI) ions from water. The results exposed that the bed height increase led to longer breakthrough times, as higher bed heights provided more adsorption sites, resulting in greater treated solution volume. Conversely, increased flow rates resulted in quicker breakthrough times and lower adsorption intake due to the fullness of binding sites. Reducing the influent concentration prolonged the breakthrough time, allowing for the treatment of a larger solution volume. Lower concentrations caused slower mass transfer, reducing the mass transfer coefficient. The fixed bed column was analyzed with Thomas model, Adam Bohart model and Yoon Nelson model, all of which demonstrated successful elimination of Cr (VI) ions from aqueous media by PPy/Al₂O₃–Fe₂O₃ nanocomposite.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 2","pages":"Article 101568"},"PeriodicalIF":3.2,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143140664","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"In-vitro and in-silico evaluation of antihyperglycemic, antioxidant, anti-inflammatory activities of selected (2Z)-2-((E)(2′hydroxy)-4(benzylideneamino)phenyl)-3-(1-methyl-1H-imidazole-2-yl)acrylonitrile derivatives","authors":"Nagarjuna Prakash Dalbanjan ,&nbsp;AfraQuasar A. Nadaf ,&nbsp;Arihant Jayawant Kadapure ,&nbsp;Sumit Ramesh Naik ,&nbsp;Santosh M. Kakambi ,&nbsp;Puttaraj K. Naduvinamani ,&nbsp;Deepa Kencharaddi ,&nbsp;Asma Nadaf ,&nbsp;Bhagya Devkar ,&nbsp;Mohammed Yaseen ,&nbsp;S.K. Praveen Kumar","doi":"10.1016/j.jics.2025.101592","DOIUrl":"10.1016/j.jics.2025.101592","url":null,"abstract":"<div><div>Diabetes mellitus, characterized by impaired glucose metabolism, is a global health issue that necessitates the development of effective treatments. Acrylonitrile derivatives have emerged as promising candidates due to their diverse biological activities. This study investigates for the anti-hyperglycemic, antioxidant, and anti-inflammatory properties of five acrylonitrile derivatives <strong>(a</strong>–<strong>e)</strong> and evaluates their pharmacokinetic profiles. The anti-hyperglycemic activity was evaluated by α-amylase inhibition and measuring glucose uptake in yeast cells. The antioxidant potential was determined using DPPH, ABTS, and phosphomolybdenum assays, and the anti-inflammatory activity was assessed using the albumin denaturation inhibition assay. Molecular docking studies were conducted to analyze binding affinities to α-amylase and PPAR-γ, and ligand efficiency calculations were used to evaluate binding efficacy. Furthermore, in-silico ADMET predictions were used to assess pharmacokinetics and safety. Compound <strong>(e)</strong> (naphthalen-1-yl methyleneamino substitution) was the most effective in increasing glucose uptake (IC₅₀ 117.25 ± 3.97 μg/mL), inhibiting α-amylase (IC₅₀ 144.70 ± 3.82 μg/mL), and providing good antioxidant and anti-inflammatory properties. The compound demonstrated high binding affinity to PPAR-γ and favorable pharmacokinetic properties, including high gastrointestinal absorption and no predicted toxicity. These findings suggest that compound <strong>(e)</strong> with further structural optimization would be a promising candidate for future development in the treatment of diabetes and related metabolic disorders.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 2","pages":"Article 101592"},"PeriodicalIF":3.2,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143140674","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Reaction kinetics of propane deep oxidation over commercial Pt/Pd bimetallic catalyst","authors":"Suchita Itgekar ,&nbsp;Hanmant Gurav ,&nbsp;Uttam Maity ,&nbsp;Sharad Lande ,&nbsp;Ratnadip Joshi ,&nbsp;Kiran Patil ,&nbsp;Raksh Vir Jasra","doi":"10.1016/j.jics.2024.101560","DOIUrl":"10.1016/j.jics.2024.101560","url":null,"abstract":"<div><div>Noble metal-based catalysts have attracted widespread attention in environmental protection applications, especially in the catalytic combustion of light alkane pollutants. The most commonly Pt–Pd bimetallic oxide catalysts are used for propane light hydrocarbon combustion. As per the literature, there is not much data on reaction kinetics and modeling studies for propane deep oxidation using commercial industrial catalyst. This paper deals with insights on the kinetics and modeling of a complete propane oxidation over commercial Pt–Pd mixed metal oxide catalyst studied in a fixed bed reactor. Optimized process parameters by varying of temperature, gas hourly space velocity (GHSV), propane concentration and catalyst stability were studied systematically. Under identical reactions conditions, catalyst evaluated at different temperature and ∼99.7 % propane conversion was achieved at 350 °C temperatures. Further, catalyst stability was performed for 35 h and the propane conversion &gt;99 % was retained. The study also demonstrates that at high oxygen concentrations, the oxidation rate becomes substantially independent of oxygen concentration. Among the several kinetic models investigated, the best fit was achieved with the Mars–Van–Krevelen kinetic model.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 2","pages":"Article 101560"},"PeriodicalIF":3.2,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143140770","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"TMDS/AlCl3: A safer alternative to NaBH4-Based reducing agents for diaryl ketone reduction in gliflozin production","authors":"Govinda G. Krishna Kilaru ,&nbsp;Ramakanth Pagadala ,&nbsp;Madhusudan Gutta ,&nbsp;Chandra Shekar Konabatula ,&nbsp;S.T. Rajkumar ,&nbsp;Sreedhar Gundekari ,&nbsp;Mohan Varkolu","doi":"10.1016/j.jics.2024.101557","DOIUrl":"10.1016/j.jics.2024.101557","url":null,"abstract":"<div><div>In this study, we present a safer and optimized alternative method for the chemo-selective reduction of diaryl and aryl alkyl ketones. By employing tetramethyldisiloxane in combination with aluminum chloride as the reducing system, we have developed a non-hazardous approach that effectively converts ketones and secondary alcohols to the corresponding methylene groups. This method addresses the significant safety concerns associated with traditional NaBH₄/AlCl₃ reduction processes, which can be volatile and challenging to handle. The efficacy and versatility of this TMDSO/AlCl₃ reduction system are comprehensively demonstrated through its successful application in the multi-step synthesis of Gliflozin drugs, such as Dapagliflozin, a clinically important sodium-glucose cotransporter type 2 inhibitor used for the treatment of heart failure and chronic kidney disease. Furthermore, the process has been successfully scaled up to multi-kilogram quantities, highlighting the practical and safer nature of this methodology for large-scale industrial applications.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 2","pages":"Article 101557"},"PeriodicalIF":3.2,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143140671","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Effect of superfine river sand on the rheological and mechanical properties of supersulfated cement","authors":"Shihong Wei ,&nbsp;Hao Zhou ,&nbsp;Jiaqing Wang ,&nbsp;Jinfeng Sun ,&nbsp;Dongqing Zhong ,&nbsp;Zhiyuan Liu ,&nbsp;Yueyang Hu ,&nbsp;Wenkai Shen","doi":"10.1016/j.jics.2025.101581","DOIUrl":"10.1016/j.jics.2025.101581","url":null,"abstract":"<div><div>Supersulfate cement (SSC) is a novel green cementitious material that is extensively employed in the treatment of solid waste. In this work, superfine river sand (SRS) (7.6, 15.2, 22.8, 30.4 and 38.0 wt%) was used as an inert admixture to investigate its influence on the rheological behavior, fluidity and compressive strength of SRS<strong>‒</strong>SSC samples. The hydrates and microstructures of the SRS<strong>‒</strong>SSC samples were investigated via X-ray diffraction (XRD), thermogravimetric (TG<strong>‒</strong>DTG) analysis, Fourier transform infrared (FTIR) spectroscopy and scanning electron microscopy (SEM). The SRS<strong>‒</strong>SSC samples were found to conform to the Bingham (B) model. The addition of superfine river sand to the SSC samples improved their rheological properties and flowability. However, the addition of SRS reduced the early strength of the SRS<strong>‒</strong>SSC samples while positively affecting the later strength. At lower shear rates of 60 s⁻¹, the SSC samples with 7.6 % and 15.2 % SRS had higher shear stresses than did the blank sample (SRS0). The yield stress gradually decreased as the SRS dose increased. The SSC sample with 38 wt% SRS exhibited satisfactory yield stress (approximately 25.767 Pa) and plastic viscosity (approximately 0.230 Paꞏs). At 28 d, the SRS2 sample containing 15.2 % SRS displayed outstanding compressive strength (approximately 54.0 MPa). The main hydration products of the SRS<strong>‒</strong>SSC samples were ettringite (AFt), C–S–H gel and (N, K)–S–H gels. The SRS was utilized to prepare SSC, and the rheological performance and fluidity of both met engineering requirements, serving as a reference for the development of underground mine filling materials in this area.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 2","pages":"Article 101581"},"PeriodicalIF":3.2,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143140716","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Effect of Fe modifications on the properties of Mn–Zn@C composites for aqueous zinc ion batteries","authors":"Ling Li ,&nbsp;Jiyao Zhou ,&nbsp;Wei Huang ,&nbsp;Xinbin Pei ,&nbsp;Yong Zheng ,&nbsp;Jingjing Wei","doi":"10.1016/j.jics.2024.101564","DOIUrl":"10.1016/j.jics.2024.101564","url":null,"abstract":"<div><div>The application of manganese-based aqueous zinc ion batteries in the field of energy storage has a good development prospect. In this paper, the Fe element modified manganese-zinc composite Mn–Zn@C was synthesized by hydrothermal method. The SEM characterization tests show that the micro-morphology of Mn–Zn@C composites is mainly orthorhombic cubes and spherical particles. When modified by the addition of 5 % Fe, the resulting cubic morphology is more regular, but the size becomes larger and there is a spherical-like structure formed by the stacking of lamellar forms. It can be found by EDS that the content of manganese element is more in Mn–Zn@C composites, and the valence state of Mn element is positively divalent as analyzed in combination with XPS test. The presence of carbonate structure in the composites is evident from IR and Raman tests. Combined with XRD test analysis it is known that the main component of the composite is manganese carbonate. The electrochemical properties of Mn–Zn@C were tested to show that the composite material synthesized at an addition of 1 mmol of glucose had the most stable electrochemical properties.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 2","pages":"Article 101564"},"PeriodicalIF":3.2,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143140737","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"DFT insights into bio-oil model oxygenates interaction on Co and Fe doped LaNiO3 perovskite catalyst","authors":"Akanksha Goyal ,&nbsp;Piyush Pratap Singh ,&nbsp;Arghya Banerjee ,&nbsp;Tarak Mondal","doi":"10.1016/j.jics.2025.101570","DOIUrl":"10.1016/j.jics.2025.101570","url":null,"abstract":"<div><div>Bio-oil steam reforming (SR) over metal oxides has emerged as a promising approach for hydrogen production. Perovskite (ABO₃) type metal oxides have shown exceptional performance in the SR process due to the synergistic effect of lanthanide materials at A-site and transition metals at the B-site in combined with the presence of oxygen vacancies that enhance their catalytic activity. Present study focuses on understanding these effects by investigating the adsorption energies of bio-oil model compounds, key intermediates and steam on the periodic slabs: LaNiO₃ (001), LaNi_0.8Co_0.2O₃ (001), and LaNi_0.8Fe_0.2O₃ (001), using density functional theory (DFT).</div><div>The findings reveal that the synergistic effects of bimetallic catalysts cause significant variations in adsorption energies, which are influenced by molecular orientation and surface interactions, offering deeper insights into their catalytic behavior. Aromatic compounds like phenol, furfural, and benzaldehyde exhibit enhanced adsorption stability due to their unique interactions with the catalyst surface. The orientation of these compounds plays a crucial role in determining both strength and stability of their adsorption. Additionally, our observations indicate that CH species, due to their strong interaction with the catalyst, significantly contribute to carbon deposition on perovskite catalyst surfaces. Among the catalysts studied, LaNi_0.8Fe_0.2O₃ (001) exhibited the highest adsorption energy and the shortest bond lengths for bio-oil model compounds and steam, reflecting robust interactions. In contrast, LaNi_0.8Co_0.2O₃ (001) achieved the most optimum adsorption energies and bond lengths across all investigated molecules. The binding energy trend is: LaNi_0.8Fe_0.2O₃ (001) &gt; LaNi_0.8Co_0.2O₃ (001) &gt; LaNiO₃ (001). This study substantiates that the cobalt-doped LaNiO₃ (001) catalyst exhibits superior efficiency among the investigated perovskites, characterized by optimal molecular binding energies. These findings align with established experimental data, highlighting LaNi_0.8Co_0.2O₃ (001) as an effective catalyst for steam reforming and advancing the potential for sustainable hydrogen production.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 2","pages":"Article 101570"},"PeriodicalIF":3.2,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143140668","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}