Chemical Physics最新文献_第2页

First-Principles study of Ti-Based X2TiH5 (X = Mg, Ca, Sr) hydrides for Advanced hydrogen storage applications 用于先进储氢应用的钛基 X2TiH5（X = Mg、Ca、Sr）氢化物的第一性原理研究

IF 2 3区化学

Chemical Physics Pub Date : 2024-11-12 DOI: 10.1016/j.chemphys.2024.112499

Bilal Ahmed , Muhammad Bilal Tahir , Muhammad Sagir , Amna Parveen , Zeesham Abbas , Abdelmohsen A. Nassani

{"title":"First-Principles study of Ti-Based X2TiH5 (X = Mg, Ca, Sr) hydrides for Advanced hydrogen storage applications","authors":"Bilal Ahmed , Muhammad Bilal Tahir , Muhammad Sagir , Amna Parveen , Zeesham Abbas , Abdelmohsen A. Nassani","doi":"10.1016/j.chemphys.2024.112499","DOIUrl":"10.1016/j.chemphys.2024.112499","url":null,"abstract":"<div><div>The potential solution to the urgent issue of hydrogen storage in mobile applications is in the potential contribution of solid materials. Moreover, extensive study has been carried out on perovskite hydride materials to improve their efficiency in the field of hydrogen storage. The present work focuses on the computational investigation of X2TiH5 (X = Mg, Ca, and Sr) perovskite-type hydrides, taking into account diverse physical properties and their potential uses in hydrogen storage. The thermodynamic stability of X2TiH5 (X = Mg, Ca, and Sr) was assessed by analyzing their negative formation equilibrium. The compounds exhibiting tetragonal structures with Sr2TiH5 have the highest computed lattice constants, namely a = b = 5.69 Å and c = 7.91 Å. The electrical properties unequivocally indicate that the molecules being investigated have a metallic nature. Furthermore, the metallic hydrides provide promising possibilities as potential contenders for hydrogen storage applications. Furthermore, the optical properties of all the compounds were quantified. Finally, the calculated hydrogen storage capacities are 4.97 wt% for Mg2TiH5, 3.78 wt% for Ca2TiH5 and 2.21 wt% for Sr2TiH5. This study demonstrated X2TiH5 (X = Mg, Ca and Sr) have the potential for hydrogen storage, although Mg2TiH5 and Ca2TiH5 are the only compounds that meets the US-DOE criterion for 2020.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"589 ","pages":"Article 112499"},"PeriodicalIF":2.0,"publicationDate":"2024-11-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142654879","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

Trimers formed by methyl formate with hydrogen fluoride: Structures, energetics, and infrared absorption spectra 甲酸甲酯与氟化氢形成的三聚体：结构、能量和红外吸收光谱

IF 2 3区化学

Chemical Physics Pub Date : 2024-11-12 DOI: 10.1016/j.chemphys.2024.112525

V.P. Bulychev, M.V. Buturlimova

引用次数: 0

Two-dimensional Zr2C monolayer as anode material for Li, Na and K ion batteries 二维 Zr2C 单层作为锂、Na 和 K 离子电池的阳极材料

IF 2 3区化学

Chemical Physics Pub Date : 2024-11-12 DOI: 10.1016/j.chemphys.2024.112521

Yusheng Wang , Sen Wang , Yongqi Zhang , Nahong Song , Shijun Luo , Bin Xu , Fei Wang

引用次数: 0

Unified structure–property appraisal of NIR-emitting Yb3+-activated phosphate glasses 近红外发光 Yb3+ 激活磷酸盐玻璃的结构-性能统一评估

IF 2 3区化学

Chemical Physics Pub Date : 2024-11-12 DOI: 10.1016/j.chemphys.2024.112530

Richard Amesimenu, José A. Jiménez

引用次数: 0

Broadband red emission in disordered Sr2LaGaO5:Eu2+ phosphors 无序 Sr2LaGaO5:Eu2+ 荧光粉中的宽带红色发射

IF 2 3区化学

Chemical Physics Pub Date : 2024-11-12 DOI: 10.1016/j.chemphys.2024.112514

Xuan Gu, Zheng He, Xao-Yu Sun

{"title":"Broadband red emission in disordered Sr2LaGaO5:Eu2+ phosphors","authors":"Xuan Gu, Zheng He, Xao-Yu Sun","doi":"10.1016/j.chemphys.2024.112514","DOIUrl":"10.1016/j.chemphys.2024.112514","url":null,"abstract":"<div><div>Eu2+-doped Sr2LaGaO5 phosphors were prepared using a high-temperature solid-state route in a furnace at 1450 °C. Their phase, microstructure, and luminescent performance were thoroughly investigated. The XRD measurements indicate that the prepared phosphors exhibit a tetragonal phase. Upon excitation at 450 nm, the Sr2LaGaO5:Eu2+ phosphors demonstrate a broad red emission ranging from 475 to 850 nm, with a peak at 620 nm. At a doping concentration of 6 %mol Eu2+, the phosphors exhibit the highest emission intensity, characterized by CIE coordinates of (0.536, 0.453) and a color purity of 65.53 %. The temperature-dependent emission analysis reveals that the phosphors possess excellent thermal stability. The emission intensity of the Sr2LaGaO5:0.06Eu2+ phosphor at 420 K is about 53.9 % of the initial intensity measured at 300 K, with a thermal activation energy of 0.393 eV. The pc-WLED device was constructed via the combination of an LED chip, yellow Y3Al5O12:Ce3+ and the prepared Sr2LaGaO5:Eu2+ phosphors, resulting in the emission of warm white light with a CCT value of 4985 K.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"589 ","pages":"Article 112514"},"PeriodicalIF":2.0,"publicationDate":"2024-11-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142654875","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

Theoretical insights into the essential role of weak interactions in the electrocatalytic reduction of nitrobenzene: Ag-anchored graphene electrode 关于弱相互作用在硝基苯电催化还原中的重要作用的理论见解：琼脂锚定石墨烯电极

IF 2 3区化学

Chemical Physics Pub Date : 2024-11-12 DOI: 10.1016/j.chemphys.2024.112513

Jiake Fan, Lei Yang, Lixin Ye, Weihua Zhu

{"title":"Theoretical insights into the essential role of weak interactions in the electrocatalytic reduction of nitrobenzene: Ag-anchored graphene electrode","authors":"Jiake Fan, Lei Yang, Lixin Ye, Weihua Zhu","doi":"10.1016/j.chemphys.2024.112513","DOIUrl":"10.1016/j.chemphys.2024.112513","url":null,"abstract":"<div><div>We used identical transition metal dimer with six coordinated nitrogen atoms to dope a monolayer graphene to construct homonuclear double-atom catalysts (DACs) and probed their catalytic efficiency for nitrobenzene reduction reaction (Ph-NO2RR) using density functional theory. The findings predict that Ag2N6@G possesses significant activity and selectivity, whose potential determining step (PDS) and competitive hydrogen evolution reaction (HER) process have the Gibbs free energy changes of 0.31 and −1.49 eV, respectively. An analysis of IRI (interaction region indicator) and IGMH (independent gradient model (IGM) based on Hirshfeld partition of molecular density) indicates a pronounced van der Waals interactions between Ph-NO2 and Ag2N6@G due to the benzene ring. When silver atom is introduced, the Gibbs free energy change of its PDS is reduced by 0.09 eV compared to the pure graphene as a catalyst. Through IRI, IGMH, and charge transfer analysis, it is confirmed that the van der Waals interactions between the catalyst and nitrobenzene crucially influences the activation of Ph-NO2.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"589 ","pages":"Article 112513"},"PeriodicalIF":2.0,"publicationDate":"2024-11-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142654962","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

Quantum yield, energy transfer, and x-ray induced study of Sm3+ ions doped oxide glasses for intense orange-red photo-emitting optoelectronic device applications 掺杂 Sm3+ 离子的氧化物玻璃的量子产率、能量转移和 X 射线诱导研究，用于强橙红色发光光电器件应用

IF 2 3区化学

Chemical Physics Pub Date : 2024-11-12 DOI: 10.1016/j.chemphys.2024.112528

R. Rajaramakrishna , Nikonorov Nikolay , N. Wantana , H.J. Kim , S. Kothan , N. Intachai , W. Busayaporn , J. Kaewkhao , E.V. Parfenova , A.S. Aleksandrovsky

{"title":"Quantum yield, energy transfer, and x-ray induced study of Sm3+ ions doped oxide glasses for intense orange-red photo-emitting optoelectronic device applications","authors":"R. Rajaramakrishna , Nikonorov Nikolay , N. Wantana , H.J. Kim , S. Kothan , N. Intachai , W. Busayaporn , J. Kaewkhao , E.V. Parfenova , A.S. Aleksandrovsky","doi":"10.1016/j.chemphys.2024.112528","DOIUrl":"10.1016/j.chemphys.2024.112528","url":null,"abstract":"<div><div>The work elucidates detailed analysis of X-ray near edge structure of Gd3+ ions using Synchrotron studies and deciphers the energy transfer mechanism involved in the stoichiometric ratio of (79-x)B2O3 + 10ZnO + 10BaO + xGd2O3 + 1Sm2O3 (BZBGS; x = 0, 5, 10, 15, 20 mol.%) glasses. A detailed analysis of the glasses’ optical, structural, and luminescence properties were instigated to understand light emitting and scintillating behaviour. The oxidation state of Gd atom inside the glass found to be + 3. Stimulated emission cross section, radiative transition probability and branching of the metastable state of rare-earth ions were evaluated using Judd-Ofelt model and compared with other reported literature. Photo-Emission spectra were monitored at the UV-C band and X-rays. Luminescence was analysed with various excitation wavelengths and sources. Photoluminescence quantum yield show more than 22 % efficiency and show more than 15 % compared with other reported glasses. Luminescence intensity ratio was analysed and found that the Sm3+-ions do not occupy the inversion-symmetry which enhances the luminescence intensity in the present glass system. The CIE and CCT values were evaluated and discussed.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"590 ","pages":"Article 112528"},"PeriodicalIF":2.0,"publicationDate":"2024-11-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142701809","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

Tuning the photoelectric properties of ZrS2/ZrSe2 heterojunction via shear strain and electric field 通过剪切应变和电场调节 ZrS2/ZrSe2 异质结的光电特性

IF 2 3区化学

Chemical Physics Pub Date : 2024-11-12 DOI: 10.1016/j.chemphys.2024.112518

Yanshen Zhao, Lu Yang, Xingbin Wei, Huaidong Liu, Shihang Sun

{"title":"Tuning the photoelectric properties of ZrS2/ZrSe2 heterojunction via shear strain and electric field","authors":"Yanshen Zhao, Lu Yang, Xingbin Wei, Huaidong Liu, Shihang Sun","doi":"10.1016/j.chemphys.2024.112518","DOIUrl":"10.1016/j.chemphys.2024.112518","url":null,"abstract":"<div><div>This paper uses the first principle calculation method based on density functional theory to systematically analyze the effects of different stacking modes, shear strain, and electric fields on the photoelectric properties of ZrS2/ZrSe2 heterojunction. Firstly, we analyze five different stacking modes and select the mode with the lowest formation energy. At the same time, ZrS2/ZrSe2 is a heterostructure with a direct band gap by shear strain and applied electric field calculation and analysis. The stability of the structureis provedby calculating the phonon spectrum. The shear strain and the applied electric field can effectively regulate the band gap of ZrS2/ZrSe2 heterostructures. The heterostructures have metallic properties when the electric field is 0.8 V/Å. The shear strain and the applied electric field can significantly change the dielectric constant of the ZrS2/ZrSe2 heterostructure and the charge retention ability of the heterostructure. The optical absorption and reflection ability of ZrS2/ZrSe2 heterostructureis enhancedunder the action of the electric field. However, the absorption and reflection abilityis significantly reducedwhen the electric field size is 0.8 and −0.05 V/Å. It shows that the applied electric field has a practical regulation effect on optical absorption and reflection. These findings broaden the potential applications of ZrS2/ZrSe2 heterostructures in optoelectronics.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"589 ","pages":"Article 112518"},"PeriodicalIF":2.0,"publicationDate":"2024-11-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142654884","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

Cubic-like A4B4 (A = Be, Mg, Ca; B = O) clusters for novel potential applications under density functional study 密度泛函研究中的立方体 A4B4（A = Be、Mg、Ca；B = O）团簇新应用潜力

IF 2 3区化学

Chemical Physics Pub Date : 2024-11-10 DOI: 10.1016/j.chemphys.2024.112512

Sarthak Trivedi , Abhishek Kumar , Janvi Gajjar, Debesh R. Roy

{"title":"Cubic-like A4B4 (A = Be, Mg, Ca; B = O) clusters for novel potential applications under density functional study","authors":"Sarthak Trivedi , Abhishek Kumar , Janvi Gajjar, Debesh R. Roy","doi":"10.1016/j.chemphys.2024.112512","DOIUrl":"10.1016/j.chemphys.2024.112512","url":null,"abstract":"<div><div>A density functional investigation of A4B4 (A = Be, Mg, Ca; B = O) metal-oxide clusters series is carried out in search for the stable and potential candidates. The minimum energy isomers for each of the A4B4 systems are identified, and frontier molecular orbitals (FMOs) have been generated and analyzed for the same. It is noteworthy that two nearly cubic-like stable motifs have been identified along with favorable electronic and optical properties that may be utilized for developing novel, useful nanomaterials. All the A4O4 systems revealed to be of cubic-like lowest energy structures, very interestingly, cubic Mg4O4 (λ = 418 Å) and cubic Ca4O4 (λ = 552 Å) are obtained as visible active clusters, which certainly confirms their promises in developing novel cluster-assembled nanomaterials with different dimensions with applications in optical and semiconductor arenas. Simulated infrared spectra of these identified novel cubic-like cluster-building units might help experimentalists with the possible synthesis and applications.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"590 ","pages":"Article 112512"},"PeriodicalIF":2.0,"publicationDate":"2024-11-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142701715","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

Adsorption of ɳ2 (O, C)-tilted formaldehyde geometry on transition metal substituted p(2 × 1) SnO2 (1 1 0) surface: A first-principles analysis 过渡金属取代的 p(2 × 1) SnO2 (1 1 0) 表面对ɳ2 (O, C) -倾斜甲醛几何形状的吸附：第一原理分析

IF 2 3区化学

Chemical Physics Pub Date : 2024-11-09 DOI: 10.1016/j.chemphys.2024.112511

Shaheen Gulshanah, Ayon Bhattacharjee

{"title":"Adsorption of ɳ2 (O, C)-tilted formaldehyde geometry on transition metal substituted p(2 × 1) SnO2 (1 1 0) surface: A first-principles analysis","authors":"Shaheen Gulshanah, Ayon Bhattacharjee","doi":"10.1016/j.chemphys.2024.112511","DOIUrl":"10.1016/j.chemphys.2024.112511","url":null,"abstract":"<div><div>Density Functional Theory was used to study the adsorption mechanisms of bidentate η2(O, C)-tilted formaldehyde on SnO2 (110) surfaces modeled with a p(2 × 1) periodicity and substituted with transition metals (Au, Cu, Ni, Pd). Formation energies identified suitable substitution sites between Sn5c and Sn6c for each of the selected dopant atoms. Except for Pd, the other dopants were found to be more stably substituted at the five-fold coordinated Sn site. Adsorption energy analysis showed that Ni and Pd substitutions enhanced adsorption compared to the pristine SnO2 (110) surface by 0.038 eV and 0.077 eV, respectively. Pd substitution in the first two surface layers had the highest negative adsorption energy, showcasing a maximum increment by 0.101 eV, but its co-substitution with Ni did not yield improved adsorption. Bader charge analysis confirmed a two-fold charge transfer from the surface Sn5c site to OHCHO atom and from CHCHO atom to the surface O2c site, which is attributed to the diagonal-span bridged configuration of the η2(O, C) bidenate formaldehyde. The charge transfer from the surface to the gas molecule was found to be the highest for the Pd co-substituted SnO2 surface (|1.332|e). The charge transfer is visually supported by charge density plots. Pd substitution was seen to introduce additional states at the Fermi energy. On the other hand, the introduction of the gas molecule predominantly injected additional states for the Ni-substituted surface, thereby improving the adsorption mechanism. Recovery times were calculated using the transition state equation, with values ranging from 7 to 11 s for the effectively substituted surfaces.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"589 ","pages":"Article 112511"},"PeriodicalIF":2.0,"publicationDate":"2024-11-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142654874","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