Structural Chemistry最新文献

{"title":"Impact of hetero-atom doping on electronic structure and reactivity of anionic Al13− cluster: a combined density functional theory and global optimization investigation","authors":"Insha Anis,&nbsp;Shahid Majeed,&nbsp;Uzmah Bilkees,&nbsp;Jan Mohammad Mir,&nbsp;Sohail Amin Malik,&nbsp;Manzoor Ahmad Dar","doi":"10.1007/s11224-025-02493-8","DOIUrl":"10.1007/s11224-025-02493-8","url":null,"abstract":"<div><p>Using density functional theory (DFT) in combination with particle swarm optimization (PSO) algorithm, we have investigated the role of group III and 4d/5d series of transition metal dopants on the structure and electronic properties of the icosahedral anionic Al₁₃⁻ cluster. Our results reveal that doping significantly modifies the structural characteristics of the Al₁₃⁻ cluster leading to geometries with the dopant occupying both endohedral and apical sites. This geometric transformation leads to notable alterations in the electronic properties, as evident from the computed binding energy per atom, HOMO–LUMO gap, vertical detachment energy, and vertical electron affinity. The findings indicate that doping enhances the stability of the anionic Al₁₃⁻ cluster. BAl₁₂⁻ cluster and 4d- and 5d-doped Al₁₃⁻ clusters generally depict enhanced binding energy per atom as compared to pristine Al₁₃⁻ cluster. Oxygen adsorption studies show that O₂ binds strongly in both atop and bridged modes on all the clusters, except for NbAl₁₂⁻, RuAl₁₂⁻, and ReAl₁₂⁻ clusters, where oxygen binding occurs only in the bridged mode. Additionally, the closed-shell clusters doped with Tc, Ta, Rh, and Ir exhibited exceptionally low spin excitation energy (SPE) values of 0.01, 0.20, 0.26, and 0.37 eV, respectively, as compared to the pristine Al cluster which showed a significantly higher SPE of 1.27 eV. The low SPE values suggest that these doped clusters will be effective for O₂ binding and activation. These findings provide fundamental insights into the structure and reactivity of doped Al₁₃⁻ clusters.</p></div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"36 5","pages":"1871 - 1884"},"PeriodicalIF":2.2,"publicationDate":"2025-03-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145122379","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":"Asymmetrical curcumin derivative: synthesis, structural exploration, Hirshfeld surface analysis, and computational study","authors":"Hanna Abbo,&nbsp;Muhammad Ashfaq,&nbsp;Mehran Feizi-Dehnayebi,&nbsp;Salam Titinchi","doi":"10.1007/s11224-025-02487-6","DOIUrl":"10.1007/s11224-025-02487-6","url":null,"abstract":"<div><p>Curcumin derivatives are bioactive compounds with a linear structure and an α,β-unsaturated β-diketone moiety. The chemical reaction of 3-hydroxy-4-methoxybenzaldehyde and cinnamaldehyde in DMF in the presence of acetylacetone and boric oxide mixture resulted in the synthesis of a curcumin derivative named as (1E,4Z,6E,8E)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-9-phenylnona-1,4,6,8-tetraen-3-one (<b>HPTO</b>). The compound was characterized by FT-IR, MS, 1H-, and 13C-NMR. Moreover, crystal structure was determined by single crystal XRD analysis, which displayed the presence of a solvent molecule along with the main molecule (<b>HPTO</b>). The geometry of the main molecule was stabilized by intramolecular O–H···O bonding. The molecule adopted a non-planar conformation with a dihedral angle between phenyl rings of 35.1 (1)°. The supramolecular assembly was stabilized by numerous intermolecular interactions that were explored by Hirshfeld surface analysis. Interaction energy calculations were carried out at B3LYP/6-31 g(d,p) electron density level to support the experimental findings. Void analysis was performed in order to predict the response of the crystal to the applied stress. The compound was studied using the DFT method, employing the 6-311 g(d,p) basis set, to evaluate its electronic and quantum chemical properties. Frontier molecular orbitals and density of states analyses revealed an energy gap of 3.08 eV. This finding indicates the compound’s significant chemical reactivity and potential for notable biological activity. Molecular docking studies were performed to evaluate the compound’s potential as a cancer treatment medication candidate. By employing a multidisciplinary methodology, this research provides a thorough understanding of the compound’s structural features, chemical properties, and prospective pharmaceutical applications, paving the way for its development in cancer treatment.</p></div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"36 5","pages":"1855 - 1870"},"PeriodicalIF":2.2,"publicationDate":"2025-03-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s11224-025-02487-6.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145122317","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"First-principles study: enhancement of WS2 monolayer adsorption of toxic gases by doping with Cu atom","authors":"Danqi Zhao,&nbsp;Yang Wen,&nbsp;Zhiqiang Li,&nbsp;Yan Cui,&nbsp;Yimin Zhao,&nbsp;Teng-Fei Lu,&nbsp;Ming He,&nbsp;Bo Song,&nbsp;Zhihua Zhang","doi":"10.1007/s11224-025-02488-5","DOIUrl":"10.1007/s11224-025-02488-5","url":null,"abstract":"<div><p>Two-dimensional materials have the potential to be utilized as gas sensors, thereby facilitating the enhanced adsorption of toxic and hazardous gases. The adsorption properties of NO₂, N₂O, SO₂, and H₂S by WS₂ and Cu/WS₂ were investigated using first-principles calculations. In the doped system, the gases exhibit a tendency to adsorb above the Cu atoms, that is, above the S atoms that correspond to the intrinsic WS₂. The results demonstrate that during the adsorption process of Cu/WS₂, the gas molecules form chemical bonds with the Cu atom, thereby changing from physical adsorption to chemical adsorption. The doping of Cu atoms was observed to increase the adsorption energy, decrease the adsorption distance, increase the transferred charge, and decrease the band gap for the four gases. The dopant atoms facilitate the hybridization of the substrate with the orbitals of the gas molecules, resulting in a redistribution of charge within the adsorption system. This phenomenon is the underlying cause of the enhanced adsorption capacity observed in the doped system. The recovery times for Cu/WS₂-N₂O and Cu/WS₂-SO₂ are relatively short, which is suboptimal for a robust response to the detected signal. Compared with room temperature, the adsorption of NO₂ and H₂S by Cu/WS₂ can be effectively desorbed within a short time after heating. This study provides a theoretical basis for the design of WS₂-type high-performance gas sensing materials for NO₂ and H₂S.</p></div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"36 5","pages":"1585 - 1595"},"PeriodicalIF":2.2,"publicationDate":"2025-03-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145122282","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":"Synergy effect of central ring modification and fluorination on the electronic structure of condensed arenes","authors":"Matej Uhliar,&nbsp;Martin Michalík,&nbsp;Vladimír Lukeš","doi":"10.1007/s11224-025-02480-z","DOIUrl":"10.1007/s11224-025-02480-z","url":null,"abstract":"<div><p>A theoretical study of a set of unsubstituted and fluorinated small aromatic monocyclic and arene-type condensed molecules is presented. The quantum chemical calculations were performed at the density functional theory level. The fluorination effect on the Wibberg bond order and structural HOMA indices is discussed for monocyclic and bicyclic molecules with arene units. Changes in the electronic structure in the vicinity of the atoms forming the aromatic ring were analyzed using the sum of negative and positive partial atomic charges. The global electron-rich or electron-deficient character of investigated small molecules was also quantified using vertical ionization potentials and vertical electron affinities. For selected tricyclic and pentacyclic condensed molecules, the synergy of central ring modification and fluorination was investigated for the electrochemical and lowest energy optical band gaps. The geometric pattern of these compounds is either linear or angular, and it is based on possible combinations of benzene moieties with a six- or five-membered central aromatic ring. Theoretical results were compared with experimental data. The obtained data indicate that the fluorinated angular pentacyclic molecules with a central thiophene and pyridazine moiety are expected to be promising candidates for the construction of organic n-type semiconductors with respect to the setting of electronic structure as well as internal reorganization energies.</p></div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"36 5","pages":"1841 - 1853"},"PeriodicalIF":2.2,"publicationDate":"2025-03-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s11224-025-02480-z.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145122111","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Energetic metal salts based on 3-cyano-1,5-(5-nitro-1,2,4-triazolyl) formazan: Synthesis, crystal structure, thermal stability, and catalysis on the thermal decomposition of ammonium perchlorate","authors":"Jianglu Xia,&nbsp;Guojie Zhang,&nbsp;Bin Li,&nbsp;Xuwen Duan,&nbsp;Biao Yan,&nbsp;Kailei Sha,&nbsp;Chonghua Pei,&nbsp;Bo Wu","doi":"10.1007/s11224-025-02482-x","DOIUrl":"10.1007/s11224-025-02482-x","url":null,"abstract":"<div><p>Ammonium perchlorate (AP) serves as an important component in solid propellants. Adding catalysts to facilitate its thermal decomposition can enhance the combustion performance of solid propellants. Inspiring by the remarkable thermal stability and resistance to mechanical stimuli of the 3-cyano-1,5-(5-nitro-1,2,4-triazolyl) formazan, four energetic metal salts with 3-cyano-1,5-(5-nitro-1,2,4-triazolyl) formazan as energy storage units were synthesized and well characterized. The molecular structures of the compounds <b>1–2</b> were confirmed by single-crystal X-ray diffraction. The thermal behaviors and sensitivities of these new four energetic metal salts were determined by the differential scanning calorimetry (DSC) and BAM methods. These new four energetic metal salts possess excellent thermal stability with decomposition peak temperatures over 259 °C and low impact and friction sensitivity (<i>IS</i> &gt; 40 J, <i>FS</i> &gt; 360 N). Additionally, the four energetic metal salts exhibited outstanding performance in accelerating the thermal decomposition of AP, the high-temperature peak decreased by 30 to 120 ℃, and the heat release increased significantly, which was 1.1 to 2.8 times of pure AP. The decomposition activation energy (<span>({E}_{a})</span>) of pure AP and AP with 10 wt% compounds <b>1–4</b> were calculated using the Kissinger equations, respectively. The AP decomposition activation energy decreased by 9.41 to 18.45 kJ·mol⁻¹. These experimental results indicate that the four energetic metal salts are expected to be the alternative additives to accelerate the catalytic decomposition of AP in composite solid propellants.</p></div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"36 5","pages":"1829 - 1839"},"PeriodicalIF":2.2,"publicationDate":"2025-03-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145121948","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":"First-principles study of dynamic symmetry in acrylic acid","authors":"Luca Sironi,&nbsp;Giovanni Macetti,&nbsp;Margherita Vacchini,&nbsp;Leonardo Lo Presti","doi":"10.1007/s11224-025-02483-w","DOIUrl":"10.1007/s11224-025-02483-w","url":null,"abstract":"<div><p>Average crystallographic structures may disguise more complex packing modes, such as commensurate modulations that originate from coherent librational distortions of the lattice. These can be easily overlooked, with striking implications on the understanding of intermolecular interactions, provided that the crystal is described in terms of colorless symmetries. As shown in the 1970s by Kołakowski, lattice modulations with strong librational components can be understood in terms of colored group operations applied to pseudovector quantities, like rotation momenta. Here, we employ Kołakowski’s concepts of dynamic symmetry to computationally predict modulated distortions in crystalline acrylic acid. We show that periodic lattice distortions may indeed originate from a low-frequency phonon instability at the <span>(Gamma)</span> point of the first Brillouin zone. The packing of the corresponding molecular libration momenta is analogue to an antiferromagnetic ordering in the <i>I</i>_<i>c</i><i>bam</i> Shubnikov group, which can be also described as a commensurate modulation emerging from (3 + 1)D <i>Imcb</i>(00γ)0<i>s</i>0 superspace structure with <i>γ</i> = 1. In the reciprocal lattice, the distortions produce exceptions to the systematic extinction rules, due to the scattering at commensurate Bragg points that derive from the reduced colorless symmetry. This evidence offers an easy strategy to look for such phenomena in X-ray experiments, also taking advantage of the sensitivity of modern area detectors. Implications on the onset of phase transitions in organic crystals are also discussed.</p></div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"36 5","pages":"1791 - 1800"},"PeriodicalIF":2.2,"publicationDate":"2025-03-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s11224-025-02483-w.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145121909","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"J. Fraser Stoddart (1942–2024) Nobel laureate for molecular machines—author in Structural Chemistry","authors":"Istvan Hargittai","doi":"10.1007/s11224-025-02481-y","DOIUrl":"10.1007/s11224-025-02481-y","url":null,"abstract":"<div><p>In a 1999 article of <i>Structural Chemistry</i>, the recently deceased J. Fraser Stoddart and two associates surveyed the interplay between the synthesis of functioning supramolecular systems and their X-ray crystallographic investigation. Furthermore, they charted the anticipated development and necessary work for creating “intelligent” materials with predetermined functions. This was part of Stoddart’s discoveries in creating molecular machines that brought him a share of the chemistry Nobel Prize in 2016.</p></div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"36 3","pages":"1135 - 1137"},"PeriodicalIF":2.1,"publicationDate":"2025-03-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143904846","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":"Adsorption and gas sensing performances of pristine and Ni-decorated fullerene/inorganic fullerene-like nanocages X12Y12 (X = Al, B and Y = N, P) nanocages toward CO and NO gases: DFT investigations","authors":"Azizah Abdelaziz Algreiby,&nbsp;Safaa Abdel Aal Abdelrazik","doi":"10.1007/s11224-025-02472-z","DOIUrl":"10.1007/s11224-025-02472-z","url":null,"abstract":"&lt;div&gt;&lt;p&gt;The detection and elimination of dangerous pollutants from the atmosphere are imminent due to environmental and human health hazards. The adsorption behaviors, selectivity, sensitivity, and conductivity of the pristine and decorated fullerene-like X&lt;sub&gt;12&lt;/sub&gt;Y&lt;sub&gt;12&lt;/sub&gt; (C&lt;sub&gt;24&lt;/sub&gt;, B&lt;sub&gt;12&lt;/sub&gt;N&lt;sub&gt;12&lt;/sub&gt;, Al&lt;sub&gt;12&lt;/sub&gt;N&lt;sub&gt;12&lt;/sub&gt;, B&lt;sub&gt;12&lt;/sub&gt;P&lt;sub&gt;12&lt;/sub&gt;, and Al&lt;sub&gt;12&lt;/sub&gt;P&lt;sub&gt;12&lt;/sub&gt;) nanocages with Ni atom in sensing the hazardous CO and NO gases have been investigated through the density functional theory (DFT) and time-dependent density functional theory (TD-DFT) computations. Our results demonstrated that the Ni-doped fullerene-like X&lt;sub&gt;12&lt;/sub&gt;Y&lt;sub&gt;12&lt;/sub&gt; exhibited a higher selectivity to CO and NO adsorption compared to pristine X&lt;sub&gt;12&lt;/sub&gt;Y&lt;sub&gt;12&lt;/sub&gt; nanocages. The CO and NO are chemisorbed on Ni@C&lt;sub&gt;24&lt;/sub&gt;, Ni@B&lt;sub&gt;12&lt;/sub&gt;N&lt;sub&gt;12&lt;/sub&gt;, Ni@B&lt;sub&gt;12&lt;/sub&gt;P&lt;sub&gt;12&lt;/sub&gt;, and Ni@Al&lt;sub&gt;12&lt;/sub&gt;N&lt;sub&gt;12&lt;/sub&gt; nanocages with high adsorption energies up to − 3.658 and − 3.823 eV, respectively. These nanocages are expected to be explored and developed for CO and NO elimination, capture, and sequestration. The reliability of the results was verified at both B3LYP/6-311G(d,p) and wB97XD/6-311G(d,p) functionals. Nevertheless, the CO and NO gases are only weakly chemisorbed on the Ni@Al&lt;sub&gt;12&lt;/sub&gt;P&lt;sub&gt;12&lt;/sub&gt; with adsorption energies of − 0.838 eV and − 0.674 eV, respectively. The reduction in the energy gap of NO@Ni@Al&lt;sub&gt;12&lt;/sub&gt;P&lt;sub&gt;12&lt;/sub&gt; is found to be − 35.300%, proving high sensitivity of the Ni@Al&lt;sub&gt;12&lt;/sub&gt;P&lt;sub&gt;12&lt;/sub&gt; toward the NO gas molecule. High sensitivity and rapid recovery time (97.136 s and 0.178 s) affirmed the potency of Ni@Al&lt;sub&gt;12&lt;/sub&gt;P&lt;sub&gt;12&lt;/sub&gt; nanocage as a promising sensing material for CO and NO gas molecules. The desorption of CO and NO gas molecules from Ni@B&lt;sub&gt;12&lt;/sub&gt;P&lt;sub&gt;12&lt;/sub&gt; takes place within a reasonable time of 2.403 s and 1.750 s at a temperature of 800 K, respectively. As a result, the Ni@B&lt;sub&gt;12&lt;/sub&gt;P&lt;sub&gt;12&lt;/sub&gt; nanocage may achieve potential applications for sensing CO and NO gases from vehicle exhaust and factory emissions. Thermodynamic parameters demonstrated the spontaneous exothermic nature of Ni@X&lt;sub&gt;12&lt;/sub&gt;Y&lt;sub&gt;12&lt;/sub&gt; nanocages before and after the adsorption of CO and NO gases. New energy states were visualized through the spin-polarized partial density of states (PDOS) analysis, indicating the effect of adsorbing CO and NO molecules on the electronic characteristics of the Ni@X&lt;sub&gt;12&lt;/sub&gt;Y&lt;sub&gt;12&lt;/sub&gt; nanocages. More precisely, the CO and NO adsorption behavior at Ni@X&lt;sub&gt;12&lt;/sub&gt;Y&lt;sub&gt;12&lt;/sub&gt; is well correlated with the molecular electrostatic potential (MESP), recovery times, quantum theory of atoms in molecules (QTAIM), and non-covalent interaction index (NCI). The presence of further peaks in the infrared spectra demonstrated the apparent impact of the adsorption process on the characteristics of the N","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"36 5","pages":"1801 - 1827"},"PeriodicalIF":2.2,"publicationDate":"2025-03-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145121908","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":"Synthesis and structural characterization of new layered hydroselenites (enH2)[Ni(HSeO3)2Br2] and (dmedaH2)[Ni(HSeO3)2X2], X = Cl, Br","authors":"Dmitri O. Charkin,&nbsp;Vasili Yu. Grishaev,&nbsp;Oleg I. Siidra,&nbsp;Alexander M. Banaru,&nbsp;Sergey M. Aksenov","doi":"10.1007/s11224-025-02477-8","DOIUrl":"10.1007/s11224-025-02477-8","url":null,"abstract":"<div><p>Three new nickel-based representatives of the so-called “layered hydroselenite” family have been characterized by single-crystal X-ray diffraction. In addition to the (enH₂)[Ni(HSeO₃)₂Br₂], the last missing member of the ethylenediammonium – transition metal hydroselenite-halide family, we were able to characterize the first members of a new family of compounds based on the N,N′-dimethylethylenediammonium cations, (dmedaH₂)[Ni(HSeO₃)₂<i>X</i>₂], <i>X</i> = Cl and Br. We compare the structural peculiarities of layered hydroselenites “stuffed” by the (enH₂)²⁺ and (dmedaH₂)²⁺ cations and predict existence of new series in this peculiar layered family.</p></div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"36 5","pages":"1779 - 1790"},"PeriodicalIF":2.2,"publicationDate":"2025-03-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145121880","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":"Exploring the physical properties of the perovskite-type hydrides NaXH3 (X = Ni, Cu, Zn) for hydrogen storage applications: A DFT study","authors":"Ahsan Farid,&nbsp;Jawaria Fatima,&nbsp;Eman Aldosari,&nbsp;Iqra Shahid,&nbsp;Asmat Ullah","doi":"10.1007/s11224-025-02475-w","DOIUrl":"10.1007/s11224-025-02475-w","url":null,"abstract":"<div><p>The current global energy demands and environmental concerns have highlighted the potential of hydrogen as a crucial component of a sustainable energy strategy for the twenty-first century. This research employed first-principles computations to investigate the perovskite-type hydrides NaXH₃ (X = Ni, Cu, Zn). The structural optimizations revealed negative formation energies, indicating their thermodynamic stability and synthesizability. The mechanical stability was studied using elastic constants, while the electronic properties were examined through band structures and partial densities of states, confirming their metallic nature. Bader partial charge analysis shed light on the charge transfer characteristics, and phonon dispersion curves demonstrated their dynamic stability. Importantly, these hydrides exhibit promising hydrogen storage capacities of 3.57, 3.38, and 3.31 wt% for NaXH₃ (X = Ni, Cu, and Zn), respectively. This study represents a novel exploration of these perovskite hydrides, potentially paving the way for further advancements in hydrogen storage technologies.</p></div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"36 5","pages":"1765 - 1777"},"PeriodicalIF":2.2,"publicationDate":"2025-03-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145121888","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}