Chemical Physics最新文献_第6页

Synthesis of water-resistant hybrid geopolymer composites using polydimethylsiloxane and triethoxysilane 用聚二甲基硅氧烷和三乙氧基硅氧烷合成耐水杂化地聚合物复合材料

IF 2 3区化学

Chemical Physics Pub Date : 2025-07-24 DOI: 10.1016/j.chemphys.2025.112877

Shehla Naz Gul , Muhammad Jawad , Saeed Gul , Sabiha Sultana , Noor-ul-Amin

{"title":"Synthesis of water-resistant hybrid geopolymer composites using polydimethylsiloxane and triethoxysilane","authors":"Shehla Naz Gul , Muhammad Jawad , Saeed Gul , Sabiha Sultana , Noor-ul-Amin","doi":"10.1016/j.chemphys.2025.112877","DOIUrl":"10.1016/j.chemphys.2025.112877","url":null,"abstract":"<div><div>This study presents the development of a novel hydrophobic geopolymer system based on metakaolin, engineered through the direct incorporation of polydimethylsiloxane (PDMS) and triethoxysilane (TES) into the precursor mix. Aimed at overcoming the limitations of traditional internal waterproofing approaches, this method imparts hydrophobicity at the matrix level without compromising mechanical integrity. Comprehensive characterization including contact angle measurements, FT-IR, SEM, EDX, and water absorption tests revealed significant enhancements in hydrophobicity, structural density, and long-term impermeability. The PDMS modified geopolymer exhibited a superhydrophobic contact angle of 150° and a water absorption rate as low as 0.21 % after 28 days, compared to 1.55 % for the unmodified control. FT-IR and EDX analyses confirmed the successful integration of hydrophobic groups, while SEM images showed improved matrix compaction. These findings highlight the potential of PDMS and TES as a water-resistant geopolymer suitable for infrastructure applications in aggressive or moisture-prone environments.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"599 ","pages":"Article 112877"},"PeriodicalIF":2.0,"publicationDate":"2025-07-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144713548","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}

引用次数: 0

Electrical and transport properties of chemically deposited YMnO3/Si thin film 化学沉积YMnO3/Si薄膜的电学和输运性质

IF 2.4 3区化学

Chemical Physics Pub Date : 2025-07-24 DOI: 10.1016/j.chemphys.2025.112879

Manan Gal , Mayur Parmar , H.M. Oza , Bharavi Hirpara , Ajay Vaishnani , Keval Gadani , P.S. Solanki , Davit Dhruv , A.D. Joshi , N.A. Shah

{"title":"Electrical and transport properties of chemically deposited YMnO3/Si thin film","authors":"Manan Gal , Mayur Parmar , H.M. Oza , Bharavi Hirpara , Ajay Vaishnani , Keval Gadani , P.S. Solanki , Davit Dhruv , A.D. Joshi , N.A. Shah","doi":"10.1016/j.chemphys.2025.112879","DOIUrl":"10.1016/j.chemphys.2025.112879","url":null,"abstract":"<div><div>In this study, we explore the excitation frequency-dependent variations in the current-voltage (I-V) characteristics of chemical solution deposited YMnO<sub>3</sub> film on (100) n-type silicon (Si) substrate. X-ray diffraction analysis confirms the successful deposition of YMnO<sub>3</sub> film, revealing the presence of interfacial strain resulting from lattice mismatch. Atomic force microscopy further demonstrates that film possess a smooth surface with a root-mean-square roughness of approximately 3.94 nm. DC current-voltage (I-V) measurement under varying excitation frequencies indicate significant frequency-dependent modifications in the electrical properties of the YMnO<sub>3</sub> films, particularly in terms of threshold voltage shifts and changes in the I-V curve slope. These effects are primarily attributed to ferroelectric polarization and charge trapping and detrapping processes occurring at the interface between the film and the silicon substrate. The dielectric studies were carried out as a function of frequency and applied bias voltage, the dielectric constant was consistent with the Maxwell-Wagner type mechanism. Furthermore, voltage dependent dielectric measurements revealed polarization switching behavior and also confirmed the presence of space charge effects and trap controlled dynamics in system. These findings provides the insights into the frequency-tunable electrical and dielectric properties of YMnO<sub>3</sub>/Si heterojunction, highlighting their potential application in frequency dependent memory devices, resistive switching and tunable electronic components.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"600 ","pages":"Article 112879"},"PeriodicalIF":2.4,"publicationDate":"2025-07-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144866959","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}

引用次数: 0

Boosting charge transfer of polymer with reduced graphene oxide for efficient NH4+ storage 还原氧化石墨烯增强聚合物电荷转移，高效储存NH4+

IF 2 3区化学

Chemical Physics Pub Date : 2025-07-22 DOI: 10.1016/j.chemphys.2025.112861

Zihan Su , Xiaojie Liang , Jiayu Yang , Wanxiao Wang , Yue Chen , Lijuan Chen , Yuzhu Qian , Bei Long

{"title":"Boosting charge transfer of polymer with reduced graphene oxide for efficient NH4+ storage","authors":"Zihan Su , Xiaojie Liang , Jiayu Yang , Wanxiao Wang , Yue Chen , Lijuan Chen , Yuzhu Qian , Bei Long","doi":"10.1016/j.chemphys.2025.112861","DOIUrl":"10.1016/j.chemphys.2025.112861","url":null,"abstract":"<div><div>Organic materials have emerged as promising NH<sub>4</sub><sup>+</sup> storage materials due to their advantages including rich resources and abundant active sites. However, they face challenges, such as poor conductivity and limited cycling stability. In this study, we synthesize an organic polymer, poly-quinol-phenylenediamine (POLA), and prepare POLA-30 by incorporating POLA into reduced graphene oxide (rGO). The incorporation of rGO with mechanical robustness, excellent conductivity, and large specific surface area significantly enhances the charge transfer and structural stability of POLA-30. In 0.5 M (NH<sub>4</sub>)<sub>2</sub>SO<sub>4</sub> electrolyte, POLA-30 shows a low median discharge voltage of −0.47 V at 0.05 A g<sup>−1</sup>, a high specific capacity of 149 mA h g<sup>−1</sup> at 0.05 A g<sup>−1</sup>, and retains 70 % of original capacity after 5000 cycles at 0.5 A g<sup>−1</sup>. Ex-situ analyses further elucidate the insertion/de-insertion mechanism of NH<sub>4</sub><sup>+</sup> in POLA-30. Additionally, a full cell assembled with POLA-30 anode and δ-MnO<sub>2</sub> cathode maintains 78 % of its initial capacity after 700 cycles at 0.05 A g<sup>−1</sup>. This study reflects the broad application prospects of polymer electrodes.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"599 ","pages":"Article 112861"},"PeriodicalIF":2.0,"publicationDate":"2025-07-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144695388","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}

引用次数: 0

Near UV excited photoluminescence studies of oxyfluoride-phosphosilicate glasses doped with various Dy3+ amounts for natural white light generation 掺不同Dy3+量的氟氧磷硅酸盐玻璃近紫外激发光致发光研究

IF 2 3区化学

Chemical Physics Pub Date : 2025-07-20 DOI: 10.1016/j.chemphys.2025.112860

P. Meejitpaisan , Ramachari Doddoji , S. Kothan , H.J. Kim , J. Kaewkhao

{"title":"Near UV excited photoluminescence studies of oxyfluoride-phosphosilicate glasses doped with various Dy3+ amounts for natural white light generation","authors":"P. Meejitpaisan , Ramachari Doddoji , S. Kothan , H.J. Kim , J. Kaewkhao","doi":"10.1016/j.chemphys.2025.112860","DOIUrl":"10.1016/j.chemphys.2025.112860","url":null,"abstract":"<div><div>In this work, Dy<sup>3+</sup>-doped oxyfluoride-phosphosilicate glasses with (40-x)P<sub>2</sub>O<sub>5</sub> + 10SiO<sub>2</sub> + 10AlF<sub>3</sub> + 20LiF + 10ZnO + 10ZnF<sub>2</sub> + xDy<sub>2</sub>O<sub>3</sub> (0.1 ≤ x ≤ 4.0 mol%) compositions were fabricated by melt quenching. These glasses were studied by the optical band gap (3.51˗3.28 eV) and Urbach (0.182–0.263 eV) energies. The changes in the JO parameters from Ω<sub>2</sub> <em>></em> Ω<sub>4</sub> <em>></em> Ω<sub>6</sub> to Ω<sub>2</sub> <em>></em> Ω<sub>6</sub> <em>></em> Ω<sub>4</sub> and Y/B ratios from 1.968 to 2.006 were observed with the addition of Dy<sup>3+</sup>. Dipole-dipole interaction and cross-relaxation channels were confirmed a reduction in decay times (437˗117 μs) and PL quenching. Emission cross-section (32.25 × 10<sup>−21</sup> cm<sup>2</sup>), gain bandwidth (44.09 × 10<sup>−27</sup> cm<sup>3</sup>), optical gain (19.64 × 10<sup>−24</sup> cm<sup>2</sup> s), and quantum efficiency (68 %) values of the optimal Dy0.5 glass are superior relative to other reports for the <sup>4</sup>F<sub>9/2</sub> → <sup>6</sup>H<sub>13/2</sub> transition, implying its potential use in yellow lasers and amplifier design. Moreover, the intense yellow emission relative to the blue band in the current glasses leads to the generation of natural white light (CCT: 4200–4400 K) upon 350 nm excitation.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"599 ","pages":"Article 112860"},"PeriodicalIF":2.0,"publicationDate":"2025-07-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144702690","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}

引用次数: 0

Strain engineering of electronic and thermoelectric properties in MoS2/WSe2 bilayer Heterostructure MoS2/WSe2双层异质结构中电子和热电性能的应变工程

IF 2.4 3区化学

Chemical Physics Pub Date : 2025-07-18 DOI: 10.1016/j.chemphys.2025.112859

Huimin GAN, Gang ZHOU, Han ZHANG, Xuewen HUA

{"title":"Strain engineering of electronic and thermoelectric properties in MoS2/WSe2 bilayer Heterostructure","authors":"Huimin GAN, Gang ZHOU, Han ZHANG, Xuewen HUA","doi":"10.1016/j.chemphys.2025.112859","DOIUrl":"10.1016/j.chemphys.2025.112859","url":null,"abstract":"<div><div>Two-dimensional transition metal dichalcogenides (2D TMDs) and their van der Waals (vdW) heterostructures exhibit a lot of outstanding properties based on their like-graphene structures and tunable band gaps, which can address some serious environmental issues as potential candidates for energy conversion and storage devices. Among these materials, MoS<sub>2</sub> and WSe<sub>2</sub> are popular study subjects. The systematic modulation of the electronic structure and bandgap in bilayer (BL) MoS₂/WSe₂ heterostructure via biaxial and vertical strain engineering remains poorly understood. Therefore, we study the electronic structure and the band gap of MoS<sub>2</sub>/WSe<sub>2</sub> heterostructure under the vertical and biaxial strains, and found that both biaxial and vertical strains significantly enhance the thermoelectric performance of the BL MoS₂/WSe₂ heterostructure, with biaxial strain being particularly effective. The results indicate that biaxial strain and compressive vertical strain are effective engineering methods to reduce the band gap of the heterostructure. Furthermore, this work shows that the biaxial strain is a highly efficient and useful strategy to increase the thermoelectric properties of MoS<sub>2</sub>/WSe<sub>2</sub> heterostructure. At the certain carrier concentration, when −8 % biaxial strain is applied to the heterostructure, the <span><math><msup><mi>S</mi><mn>2</mn></msup><mi>σ</mi><mo>/</mo><mi>τ</mi></math></span> will be significantly improved compared with that of the heterostructure without strain. Among them, the p-type doping increases 65.5 %, and the n-type doping increases 94.3 %. This suggests a promising strategy for optimizing vdW heterostructures.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"599 ","pages":"Article 112859"},"PeriodicalIF":2.4,"publicationDate":"2025-07-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144723140","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}

引用次数: 0

Impact of water hydrogen-bonding on structural and electronic properties of indole derived compounds 水氢键对吲哚衍生化合物结构和电子性能的影响

IF 2 3区化学

Chemical Physics Pub Date : 2025-07-18 DOI: 10.1016/j.chemphys.2025.112852

Fernando A. Roccia, Gabriel L.C. de Souza

{"title":"Impact of water hydrogen-bonding on structural and electronic properties of indole derived compounds","authors":"Fernando A. Roccia, Gabriel L.C. de Souza","doi":"10.1016/j.chemphys.2025.112852","DOIUrl":"10.1016/j.chemphys.2025.112852","url":null,"abstract":"<div><div>We examined the ground and low-lying excited states of four indole derived compounds: 2,3,4,9-tetrahydro-1H-carbazole (compound 3a), 6-chloro-2,3,4,9-tetrahydro-1H-carbazole (compound 3b), 6-chloro-8-nitro-2,3,4,9-tetrahydro-1H-carbazole (compound 15a), and 5-chloro-2,3-dimethyl-7-nitro-1H-indole (compound 15b), focusing on the effects of water microsolvation. The density functional theory (DFT) and time-dependent DFT (TD-DFT) were used with the M06-2X exchange–correlation functional and the aug-cc-pVTZ basis set. A polarizable continuum model was used for taking into account the implicit component of the solvation. In general, the presence of hydrogen-bond interactions contributed to the stabilization of the water-clustered systems. In terms of the excited states, a direct comparison involving the present results and those corresponding available in the literature yielded interesting findings, suggesting the hydrogen-bond interactions between the H<sub>2</sub>O molecules and compounds 3a, 3b, 15a, and 15b as playing a significant role in their excitation energies. For instance, the lowest-lying singlet excited state of the compound 15a<span><math><mrow><mo>⋯</mo><mspace></mspace></mrow></math></span>H<sub>2</sub>O cluster was determined at 3.34 eV (when hydrogen-bonding is present at its NO<sub>2</sub> moiety) while the corresponding state was found to be located at 3.45 eV in the case of the compound 15a, at the TD-DFT/M06-2X/aug-cc-pVTZ in water (IEF-PCM). Overall, a marked decrease in the energetic cost regarding the photoexcitation of all the indolic compounds can be noted due to hydrogen-bonding with the H<sub>2</sub>O molecules.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"599 ","pages":"Article 112852"},"PeriodicalIF":2.0,"publicationDate":"2025-07-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144680718","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}

引用次数: 0

Probabilistic analysis on the oxidative kinetic process of quinazoline in supercritical water 超临界水中喹唑啉氧化动力学过程的概率分析

IF 2 3区化学

Chemical Physics Pub Date : 2025-07-17 DOI: 10.1016/j.chemphys.2025.112856

Jin Xu, Tao Li

引用次数: 0

Investigation of the structural properties and electron collision excitation dynamics of endohedrally confined atoms 内腔约束原子的结构性质及电子碰撞激发动力学研究

IF 2 3区化学

Chemical Physics Pub Date : 2025-07-12 DOI: 10.1016/j.chemphys.2025.112836

Zhanbin Chen

{"title":"Investigation of the structural properties and electron collision excitation dynamics of endohedrally confined atoms","authors":"Zhanbin Chen","doi":"10.1016/j.chemphys.2025.112836","DOIUrl":"10.1016/j.chemphys.2025.112836","url":null,"abstract":"<div><div>This manuscript is dedicated to study the structural properties and electron collision excitation dynamics of endohedrally confined atoms. For this purpose, a fully relativistic approach is proposed, implemented within the framework of relativistic configuration interaction. The approach incorporates the Dirac equation with a new central potential, offering solutions that include both continuous and bound state wave functions. A power exponential potential, which serves as a confining potential for a cage with flexible shell boundaries, is used to model the spherically symmetric barrier. The feature of this potential is that the shape of the potential can be continuously modified from a square well type to a Gaussian type by adjusting a single parameter. The electron collision dynamics process is determined by the relativistic distorted wave method. As a test case, the present model is employed to provide predictions of the energies, transition rates, total and magnetic sublevel electron collision excitation cross sections, and polarization properties of photons emitted from an endohedrally confined hydrogen atom by the <span><math><msub><mrow><mi>C</mi></mrow><mrow><mn>60</mn></mrow></msub></math></span> fullerene. The dramatic changes in these parameters due to the character of the cage are discussed. A comparison of our numerical results with other available results is made. The current work is not only important in the field of atomic physics, but is also useful in the fields of materials science, quantum information, and nanochemistry.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"598 ","pages":"Article 112836"},"PeriodicalIF":2.0,"publicationDate":"2025-07-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144614646","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}

引用次数: 0

Strain regulation of TiS2/WS2 heterojunction and its performance as electrode material for Mg-ion battery in sports engineering: A DFT study 运动工程中TiS2/WS2异质结应变调节及其作为镁离子电池电极材料性能的DFT研究

IF 2 3区化学

Chemical Physics Pub Date : 2025-07-11 DOI: 10.1016/j.chemphys.2025.112858

Dian Yu, Chunyan Qiu

{"title":"Strain regulation of TiS2/WS2 heterojunction and its performance as electrode material for Mg-ion battery in sports engineering: A DFT study","authors":"Dian Yu, Chunyan Qiu","doi":"10.1016/j.chemphys.2025.112858","DOIUrl":"10.1016/j.chemphys.2025.112858","url":null,"abstract":"<div><div>The rapid development of smart sports engineering has led to a significant increase in global demand for wearable sensing and energy storage solutions. This study presents the construction of a TiS<sub>2</sub>/WS<sub>2</sub> heterojunction and employs first-principles methodologies to manipulate its electronic properties through the application of vertical strain, biaxial strain, shear strain, and electric fields. In addition, its performance as an anode material for magnesium ion batteries was also studied. The findings indicate that the TiS<sub>2</sub>/WS<sub>2</sub> heterojunction demonstrates commendable stability and carrier mobility. Notably, the bandgap of the heterojunction is smaller than that of individual monolayers of TiS<sub>2</sub> and WS<sub>2</sub>, thereby facilitating enhanced charge transport. Furthermore, both strain and electric fields can systematically modulate the electronic characteristics of the TiS<sub>2</sub>/WS<sub>2</sub> heterojunction. For Mg ions, the corresponding maximum theoretical storage capacity of TiS<sub>2</sub>/WS<sub>2</sub> is 830.24 mAh/g. These research outcomes offer valuable insights for the advancement of wearable device materials.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"598 ","pages":"Article 112858"},"PeriodicalIF":2.0,"publicationDate":"2025-07-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144614640","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}

引用次数: 0

Exploring Ti-decorated boron phosphide monolayer with chemical modification for efficient hydrogen storage: a DFT and AIMD study 化学修饰的钛修饰磷化硼单层高效储氢：DFT和AIMD研究

IF 2 3区化学

Chemical Physics Pub Date : 2025-07-11 DOI: 10.1016/j.chemphys.2025.112853

H. Bimgdi, Y. Kaddar, Z. Mansouri, A. El Kenz, A. Benyoussef

{"title":"Exploring Ti-decorated boron phosphide monolayer with chemical modification for efficient hydrogen storage: a DFT and AIMD study","authors":"H. Bimgdi, Y. Kaddar, Z. Mansouri, A. El Kenz, A. Benyoussef","doi":"10.1016/j.chemphys.2025.112853","DOIUrl":"10.1016/j.chemphys.2025.112853","url":null,"abstract":"<div><div>Hydrogen is widely recognized as a promising clean energy carrier. However, the development of efficient, stable, and reversible storage materials remains a significant challenge. In this study, first-principles calculations are employed to explore the structural, energetic, and electronic properties of defect-engineered boron phosphide (BP) monolayers for hydrogen storage. Among the systems investigated, the boron–phosphorus–aluminum defect structure (SVBPAl) demonstrated the highest thermal stability and strongest adsorption behavior, as confirmed by AIMD simulations and binding energy analysis. To enhance hydrogen uptake, SVBPAl was functionalized with various metals (X = Ti, Mg, Ca, Li, Na). The binding energies exceeded the bulk cohesive energies, ensuring stable anchoring and preventing clustering. Notably, the 2Ti-decorated SVBPAl system reversibly adsorbed up to 20H₂ molecules, with adsorption energies between (−0.2 and − 0.6 eV per H₂) and a gravimetric capacity of 7.61 wt%. NEB and desorption temperature confirmed reversible hydrogen release, highlighting SVBPAl-based systems as promising storage candidates.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"598 ","pages":"Article 112853"},"PeriodicalIF":2.0,"publicationDate":"2025-07-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144634143","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}

引用次数: 0