Chemical PhysicsPub Date : 2025-06-12DOI: 10.1016/j.chemphys.2025.112819
Saurav K. Ojha , Divya Singh , Ashwani Maurya , Tobias Preitschopf , Ingo Fischer , Animesh K. Ojha
{"title":"Synthesis of MnCl2 and VCl2 doped CH3NH3PbI3 for low operating voltage resistive switching memory devices","authors":"Saurav K. Ojha , Divya Singh , Ashwani Maurya , Tobias Preitschopf , Ingo Fischer , Animesh K. Ojha","doi":"10.1016/j.chemphys.2025.112819","DOIUrl":"10.1016/j.chemphys.2025.112819","url":null,"abstract":"<div><div>This article reports resistive switching (RS) performance of Mn<sup>2+</sup> and V<sup>2+</sup> partially doped CH<sub>3</sub>NH<sub>3</sub>PbI<sub>3</sub> (MAPbI<sub>3</sub>). The effects of MnCl<sub>2</sub> and VCl<sub>2</sub> doping on the crystal structure, chemical bonding, and optical properties of the MAPbI<sub>3</sub> thin films are studied. The RS devices fabricated using doped MAPbI<sub>3</sub> shows better RS performance, including lower switching potential, a larger ON/OFF ratio, better cyclic stability and repeatability. In the fabricated RS devices, the conduction of charge carriers takes place through Ohmic and space charge limited current (SCLC) mechanisms. This study can be used to optimize the performance of the MAPbI<sub>3</sub> based RS devices with a lower operating voltage. The results suggest that the MnCl<sub>2</sub> doped MAPbI<sub>3</sub> has great potential for the fabrication of high performance RS memory devices.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"598 ","pages":"Article 112819"},"PeriodicalIF":2.0,"publicationDate":"2025-06-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144290522","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Chemical PhysicsPub Date : 2025-06-10DOI: 10.1016/j.chemphys.2025.112818
R. Masrour, G. Kadim
{"title":"Magneto-thermoelectric properties of Sr2YRuO6 double perovskite: An Ab initio calculations and Monte Carlo simulations","authors":"R. Masrour, G. Kadim","doi":"10.1016/j.chemphys.2025.112818","DOIUrl":"10.1016/j.chemphys.2025.112818","url":null,"abstract":"<div><div>A theoretical investigation of the effect magnetocaloric, thermoelectric and magnetic properties of Sr<sub>2</sub>YRuO<sub>6</sub> antiferromagnetic in the domain of the density functional theory using the linearized augmented plane-wave method and Monte Carlo simulations. From our calculations, electronic band structure calculations estimate that this compound is a narrow band gap 0.490 eV semiconductor with antiferromagnetic behavior. The total magnetic moment of the Ru atom was obtained and compared with the values obtained using experiment and theory. This compound has a low critical temperature, T<sub>N</sub> = 26.21 K. The results obtained were in good agreement with the experimental ones. The maximum magnetic entropy changes and the specific heat are found to be, respectively, 9.23 J. K<sup>−1</sup>.kg<sup>−1</sup> and 191 J.mol<sup>−1</sup> K<sup>−1</sup> for H = 6 T. In addition, the thermoelectric properties of our composite were studied as a function of temperature. This compound has an n-type semiconductor behavior with a high Seebeck coefficient. The high Seebeck coefficient and notable figure of merit position as promising candidates for thermoelectric devices, highlighting their applicability in sustainable energy technologies.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"598 ","pages":"Article 112818"},"PeriodicalIF":2.0,"publicationDate":"2025-06-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144290521","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Chemical PhysicsPub Date : 2025-06-09DOI: 10.1016/j.chemphys.2025.112764
José A.S. Laranjeira , Sérgio A. Azevedo , Yusuf Zuntu Abdullahi
{"title":"Unveiling the physical properties of group III-nitride ultrawide band gap semiconductors: β-naphthyldiene, graphenyldiene, and β-naphthylene-based monolayers","authors":"José A.S. Laranjeira , Sérgio A. Azevedo , Yusuf Zuntu Abdullahi","doi":"10.1016/j.chemphys.2025.112764","DOIUrl":"10.1016/j.chemphys.2025.112764","url":null,"abstract":"<div><div>We introduce six new ultrawide band gap semiconductor monolayers based on graphenyldiene (IGPD) and <span><math><mi>β</mi></math></span>-naphthylene (INP) frameworks, incorporating III-nitride compounds (AlN, BN, and GaN). Additionally, we propose a porous structure, naphthyldiene (INPD), which integrates features from both frameworks. The optimized unit cells exhibit distinct symmetries: IGPD-AlN, IGPD-BN, and IGPD-GaN show hexagonal <span><math><mrow><mi>P</mi><mover><mrow><mn>6</mn></mrow><mo>¯</mo></mover><mi>m</mi><mn>2</mn></mrow></math></span> (No. 189) space group, while INP-BN, INP-AlN, and INP-GaN adopt the rectangular <span><math><mrow><mi>P</mi><mi>m</mi><mi>m</mi><mi>a</mi></mrow></math></span> (No. 51) symmetry. The INPD monolayers, which combine the features of both the IGPD and INP structures, stabilize in the orthorhombic <span><math><mrow><mi>A</mi><mi>m</mi><mi>m</mi><mn>2</mn></mrow></math></span> (No. 38) space group. Phonon calculations confirm the absence of imaginary modes, demonstrating dynamical stability, while <em>ab initio</em> molecular dynamics simulations at 300 K indicate thermal robustness, with energy fluctuations below 1 eV/atom. Electronic structure calculations reveal band gaps ranging from 4.15-7.31 eV. Furthermore, all monolayers satisfy the Bohr-Huang stability criterion. Mechanical analysis indicates that INP-based monolayers exhibit the highest Young’s modulus, with INP-BN reaching 240.37 N/m, followed by INP-AlN (130.06 N/m) and INP-GaN (113.67 N/m). These results highlight the potential of the proposed monolayers in rigid and transparent high power electronics and deep ultra-ultraviolet radio frequency electronics applications.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"598 ","pages":"Article 112764"},"PeriodicalIF":2.0,"publicationDate":"2025-06-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144253373","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Chemical PhysicsPub Date : 2025-06-09DOI: 10.1016/j.chemphys.2025.112814
Hang Long , Hai-fei Lin , Dong-min Ma , Yang Bai , Shu-gang Li , Yue Qiu
{"title":"Study on the influence of external stress and temperature on CH4 adsorption and diffusion in coal by molecular dynamic simulation","authors":"Hang Long , Hai-fei Lin , Dong-min Ma , Yang Bai , Shu-gang Li , Yue Qiu","doi":"10.1016/j.chemphys.2025.112814","DOIUrl":"10.1016/j.chemphys.2025.112814","url":null,"abstract":"<div><div>The molecular simulation was conducted to study CH<sub>4</sub> adsorption and diffusion in deformed coal under various stress and temperature in this paper. Five stresses (0, 0.5, 1, 1.5, and 2 GPa) were loaded to coal matrix under four temperatures (303, 313, 323, and 333 K) to explore the coal deformation. Subsequently, CH<sub>4</sub> of 5 MPa was injected into coal matrix, and the adsorption amount and self-diffusion coefficient of CH<sub>4</sub> in deformed coal were obtained. The results shown that the temperature had a significant effect on the coal strain subjected to external stress. At a higher temperature, coal was more prone to be compressed, and the pore structure of coal was weakened correspondingly, which also reduced the adsorption ability of CH<sub>4</sub> in coal. The self-diffusion coefficient of CH<sub>4</sub> in coal decreased with the increasing stress and decreasing temperature. Discovered by quantitative linear analysis, CH<sub>4</sub> adsorption were highly dependent on the surface area of the matrix, while CH<sub>4</sub> diffusion was mainly affected by free volume. The characteristics of CH<sub>4</sub> flow in mining coal can be clarified by conducting this research, so as to achieve efficient gas extraction and prevent it from being discharged into the atmosphere.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"598 ","pages":"Article 112814"},"PeriodicalIF":2.0,"publicationDate":"2025-06-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144262362","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Chemical PhysicsPub Date : 2025-06-09DOI: 10.1016/j.chemphys.2025.112817
Naqash Hussain Malik , Sikander Azam , Shafaat Hussain Mirza , Muhammad Farooq Nasir , Salah Knani , Amin Ur Rahman , Qaiser Rafiq , Amna Parveen
{"title":"Exploring the role of hydrostatic pressure on the essential physical properties of Ti-based perovskite oxides for optoelectronic applications","authors":"Naqash Hussain Malik , Sikander Azam , Shafaat Hussain Mirza , Muhammad Farooq Nasir , Salah Knani , Amin Ur Rahman , Qaiser Rafiq , Amna Parveen","doi":"10.1016/j.chemphys.2025.112817","DOIUrl":"10.1016/j.chemphys.2025.112817","url":null,"abstract":"<div><div>The pressure-induced physical properties of QTiO<sub>3</sub> (Q = Sr, Ca) have been systematically investigated utilizing density functional theory (DFT) to explore their potential usage in optoelectronic and white light-emitting diodes (w-LEDs) devices. The structural stability, electronic band structures, optical absorption, elastic properties, and mechanical stability were analyzed under pressures spanning from 0 to 40 GPa. The absence of negative phonon confirms the dynamical stability of QTiO<sub>3</sub> (Q = Sr, Ca). The imaginary part of dielectric function has maximum values at 5.1298 (40 GPa) and 5.3373 (40 GPa) eV for SrTiO<sub>3</sub> and CaTiO<sub>3</sub> compound, making such substances promising candidates for energy efficient phosphors in w-LEDs. The elastic and mechanical analysis confirms their stability under high-pressure environment, ensuring their reliability for real-world applications. These theoretical findings give valuable insights into the tunability of QTiO<sub>3</sub> (Q = Sr, Ca) through pressure engineering, paving the way for their optimized use in next-generation optoelectronic and w-LED technologies.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"598 ","pages":"Article 112817"},"PeriodicalIF":2.0,"publicationDate":"2025-06-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144262363","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Chemical PhysicsPub Date : 2025-06-09DOI: 10.1016/j.chemphys.2025.112812
Abdullah Hasan Jabbar , Ehab Yassen Theab , Mukhlisa Soliyeva , Maher Ali Rusho , Ahmed Kareem Obaid Aldulaimi , Baraa Mohammed Yaseen , Rafid Jihad Albadr , Waam Mohammed Taher , Mariem Alwan , Hiba Mushtaq , Hamad M. Alkahtani
{"title":"Corrosion protection performance of eco-friendly inhibitor for zinc metal surface: Computational modeling","authors":"Abdullah Hasan Jabbar , Ehab Yassen Theab , Mukhlisa Soliyeva , Maher Ali Rusho , Ahmed Kareem Obaid Aldulaimi , Baraa Mohammed Yaseen , Rafid Jihad Albadr , Waam Mohammed Taher , Mariem Alwan , Hiba Mushtaq , Hamad M. Alkahtani","doi":"10.1016/j.chemphys.2025.112812","DOIUrl":"10.1016/j.chemphys.2025.112812","url":null,"abstract":"<div><div>In order to tackle the prevalent problem of material degradation, it is essential to explore eco-friendly corrosion inhibitors which are benign. The current study carries out an in-depth computational analysis of two amino acids, namely arginine (Arg) and proline (Pro) to assess their as sustainable inhibitors for preventing zinc surface corrosion. The current piece of research investigated both the local and global chemical reactivity along with binding interactions of Pro and Arg with the surface of Zn (110) model by performing DFT calculations using the functional B3LYP/6–311 + G(d,p) and by performing self-consistent-charge density-functional tight-binding (SCC-DFTB) simulations. Based on the results, Arg exhibited noticeable adhesion characteristics, as revealed by its bonding and electronic properties. Based upon the SCC-DFTB simulations, covalent linkages were formed between the Zn atoms and these phytochemicals. The adhesion energy of Arg on the surface of Zn (1 1 0) model is calculated to be −2.531 eV, whereas this value is estimated to be approximately −0.907 eV for Pro. Additionally, the band gap reduction for Arg and Pro was found to be 4.689 and 5.811 eV, respectively. The greater band gap reduction observed for Arg indicates a more effective interaction with Zn (1 1 0) model. The study highlights the effectiveness of Arg in inhibiting corrosion and offers a detailed insight into how it interacts at a molecular level. This opens up opportunities for more in-depth research and practical use in environmentally friendly corrosion prevention methods.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"598 ","pages":"Article 112812"},"PeriodicalIF":2.0,"publicationDate":"2025-06-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144271806","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Acoustic and spectroscopic investigation of sodium salicylate with potassium chloride/sodium bicarbonate: A volumetric and thermodynamic study","authors":"Mashahid Hussain Choudhary , Nabaparna Chakraborty , Kailash Chandra Juglan , Raman Kamboj , Abrar H. Syed","doi":"10.1016/j.chemphys.2025.112804","DOIUrl":"10.1016/j.chemphys.2025.112804","url":null,"abstract":"<div><div>The investigation of acoustic, volumetric and spectroscopic aspects of electrolytes is vital for understanding their role in various biological and chemical systems. In this study, we present an investigation of the physicochemical traits of aqueous ternary mixes of sodium salicylate with KCl/NaHCO<sub>3</sub>. Experimental values on sound velocity (u) and density (ρ) were collected across different concentrations of sodium salicylate and to compute key thermodynamic parameters, including molar properties such as apparent and partial values, transfer properties, thermal expansion, relative association, and relaxation strength. Pair and triplet coefficients were analysed to unveil solute- solute and solute-solvent interactions. The limiting apparent molar expansibilities (<span><math><msubsup><mi>E</mi><mi>ϕ</mi><mn>0</mn></msubsup><mo>)</mo></math></span> along with their first-order derivatives <span><math><mfenced><mrow><mspace></mspace><mfrac><mrow><mi>∂</mi><msubsup><mi>E</mi><mi>ϕ</mi><mn>0</mn></msubsup></mrow><mrow><mi>∂</mi><mi>T</mi></mrow></mfrac></mrow></mfenced></math></span> were also calculated. FTIR spectroscopy has been employed to explore molecular interactions and confirm the existence of hydrogen bonding in the solutions. The results reveal key solute-solvent interactions and structural shifts, aiding material science and biophysics</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"598 ","pages":"Article 112804"},"PeriodicalIF":2.0,"publicationDate":"2025-06-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144279530","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Chemical PhysicsPub Date : 2025-06-05DOI: 10.1016/j.chemphys.2025.112777
Cheng Ma , Lijing Gong , Wanfeng Lin , Youjun Liu , Dan Yu
{"title":"Optical and nonlinear optical properties of rippled C84 derivatives comprising cyclically fused nonbenzenoid rings","authors":"Cheng Ma , Lijing Gong , Wanfeng Lin , Youjun Liu , Dan Yu","doi":"10.1016/j.chemphys.2025.112777","DOIUrl":"10.1016/j.chemphys.2025.112777","url":null,"abstract":"<div><div>Due to the widespread application of nonlinear optical materials, designing and synthesizing high-performance nonlinear optical materials has always been a hot research direction. Based on the reported C<sub>84</sub> molecular carbon containing cyclic defects, eight new derivatives are designed by introducing donor/acceptor units or their combinations. Optical and nonlinear optical properties of the reported molecule and eight new designed derivatives are investigated in detail by using DFT and TD-DFT. The research manifests that they are all narrow bandgap derivatives, and all have small reorganization energy and large static first hyperpolarizability. The simultaneous introduction of stronger electron donor and electron acceptor is an effective method to increase optical nonlinearity. The introduction of donor/acceptor units causes a red shift in the strong absorption wavelength, and the stronger the electron-donating/deficient ability of the donor/acceptor unit, the more pronounced the red shift. But when both donor and acceptor units are introduced simultaneously, the situation changes. That is, when the donor NH<sub>2</sub> unit is introduced simultaneously with acceptor units of different intensities, the strong absorption band undergoes a significant blue shift, and the greater the intensity of the acceptor unit, the more obvious the blue shift of the strong absorption band. However, when the donor TTF unit with stronger electron-donating ability is introduced simultaneously with acceptor units of different intensities, the strong absorption peak still shows a red shift. Considering their large static first hyperpolarizability and small electron/hole reorganization energy, it is expected that they will become candidates for nonlinear optical materials and bipolar charge transport materials. Moreover, the origin of nonlinearity was studied utilizing DR analysis, hyperpolarizability density analysis and hyperpolarizability contribution decompositions analysis. This work will provide guidance for the rational design and synthesis of molecules with excellent optoelectronic properties in the future.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"598 ","pages":"Article 112777"},"PeriodicalIF":2.0,"publicationDate":"2025-06-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144231167","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Atmosphere-dependent synthesis of BiVO₄ and its photocatalytic performance on methylene blue dye degradation","authors":"Abhishek Chandel , Raveena Choudhary , Piyush Sharma , Gurwinder Kaur , O.P. Pandey","doi":"10.1016/j.chemphys.2025.112798","DOIUrl":"10.1016/j.chemphys.2025.112798","url":null,"abstract":"<div><div>The search and demand of efficient photocatalyst for wastewater treatment has put researchers on edge of finding new suitable, stable, non-toxic and easily available catalyst materials. In view of this, the present work describes the synthesis of the bismuth vanadate (BiVO<sub>4</sub>) structures as an efficient photocatalyst via wet chemical route for photocatalytic degradation of methylene blue dye. The sample has been synthesized in a closed system (autoclave) and in open air respectively. The effect of the atmosphere on the structural and morphological features has been studied. The role of the same on the photocatalytic degradation of methylene blue (MB) has been studied in detail. The reaction mechanism and the kinetic modeling have been done to predict the mechanism responsible for the dye degradation. The results predict that the pseudo-second-order (PSO) is better suitable mechanism for dye degradation as compared to pseudo first order (PFO).</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"598 ","pages":"Article 112798"},"PeriodicalIF":2.0,"publicationDate":"2025-06-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144231168","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Chemical PhysicsPub Date : 2025-06-02DOI: 10.1016/j.chemphys.2025.112805
Minhajul Islam, Md Murshidul Islam
{"title":"Understanding the superior stability and enhanced physical performance of tetragonal XH2 (X = Y, Zr) hydrides over their cubic counterparts via ab-initio computational investigation","authors":"Minhajul Islam, Md Murshidul Islam","doi":"10.1016/j.chemphys.2025.112805","DOIUrl":"10.1016/j.chemphys.2025.112805","url":null,"abstract":"<div><div>Metal hydrides such as YH<sub>2</sub> and ZrH<sub>2</sub> are highly versatile materials with a wide range of applications in advanced technologies due to their unique combination of properties, including high neutron moderation efficiency, excellent thermal stability, corrosion resistance, high hydrogen density, and radiation resistance. In this study, we employ first-principles DFT calculations to comprehensively investigate the structural, phonon dynamical, mechanical, elastic, electronic, thermodynamic, and optoelectronic properties of tetragonal XH<sub>2</sub> (X = Y, Zr). While the cubic phases of XH<sub>2</sub> (X = Y, Zr) are found to be mechanically unstable, their tetragonal counterparts are confirmed to be structurally, mechanically, thermodynamically, and vibrationally stable. The calculated lattice parameters show excellent agreement with available published computational and experimental data. Both compounds exhibit metallic behavior with a bandgap of 0 eV and zero net magnetization. The elastically anisotropic XH<sub>2</sub> hydrides display a hardness trend of ZrH<sub>2</sub> > YH<sub>2</sub>. Tetragonal ZrH<sub>2</sub> has a higher melting temperature of 1328 K compared to YH<sub>2</sub>, which has a measured melting temperature of 1123 K. Thermodynamic analysis reveals that ZrH<sub>2</sub> has a higher Debye temperature, lower T*entropy, and more stable free energy compared to YH<sub>2</sub>. ZrH<sub>2</sub> also offers higher volumetric hydrogen storage capacity, while YH<sub>2</sub> possesses a slightly higher gravimetric hydrogen content. The estimated volumetric hydrogen storage capacities for YH<sub>2</sub> (90.80 kg/m<sup>3</sup>) and ZrH<sub>2</sub> (121.26 kg/m<sup>3</sup>) not only fulfill but also substantially surpass the 2025 benchmark set by the U.S. Department of Energy (DOE), which is 40 kg H<sub>2</sub>/m<sup>3</sup>. Optical absorption, reflectivity, and conductivity data suggest that tetragonal XH<sub>2</sub> (X = Y, Zr) compounds are suitable for ultraviolet optoelectronic applications such as UV detectors and radiation shielding. Our findings establish tetragonal XH<sub>2</sub> as a superior alternative to the cubic phase, paving the way for its integration into future nuclear reactors, hydrogen storage systems, and energy technologies. This study provides a fundamental understanding of their intrinsic properties, contributing to the development of sustainable energy materials and enhancing performance under extreme operational conditions.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"597 ","pages":"Article 112805"},"PeriodicalIF":2.0,"publicationDate":"2025-06-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144194428","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}