Chemical Physics最新文献

{"title":"Corrosion protection performance of eco-friendly inhibitor for zinc metal surface: Computational modeling","authors":"Abdullah Hasan Jabbar ,&nbsp;Ehab Yassen Theab ,&nbsp;Mukhlisa Soliyeva ,&nbsp;Maher Ali Rusho ,&nbsp;Ahmed Kareem Obaid Aldulaimi ,&nbsp;Baraa Mohammed Yaseen ,&nbsp;Rafid Jihad Albadr ,&nbsp;Waam Mohammed Taher ,&nbsp;Mariem Alwan ,&nbsp;Hiba Mushtaq ,&nbsp;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":"Exploring the role of hydrostatic pressure on the essential physical properties of Ti-based perovskite oxides for optoelectronic applications","authors":"Naqash Hussain Malik ,&nbsp;Sikander Azam ,&nbsp;Shafaat Hussain Mirza ,&nbsp;Muhammad Farooq Nasir ,&nbsp;Salah Knani ,&nbsp;Amin Ur Rahman ,&nbsp;Qaiser Rafiq ,&nbsp;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 QTiO₃ (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 QTiO₃ (Q = Sr, Ca). The imaginary part of dielectric function has maximum values at 5.1298 (40 GPa) and 5.3373 (40 GPa) eV for SrTiO₃ and CaTiO₃ 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 QTiO₃ (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}

{"title":"Acoustic and spectroscopic investigation of sodium salicylate with potassium chloride/sodium bicarbonate: A volumetric and thermodynamic study","authors":"Mashahid Hussain Choudhary ,&nbsp;Nabaparna Chakraborty ,&nbsp;Kailash Chandra Juglan ,&nbsp;Raman Kamboj ,&nbsp;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/NaHCO₃. 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}

{"title":"Optical and nonlinear optical properties of rippled C84 derivatives comprising cyclically fused nonbenzenoid rings","authors":"Cheng Ma ,&nbsp;Lijing Gong ,&nbsp;Wanfeng Lin ,&nbsp;Youjun Liu ,&nbsp;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 C₈₄ 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 NH₂ 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 ,&nbsp;Raveena Choudhary ,&nbsp;Piyush Sharma ,&nbsp;Gurwinder Kaur ,&nbsp;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 (BiVO₄) 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}

{"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,&nbsp;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 YH₂ and ZrH₂ 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 XH₂ (X = Y, Zr). While the cubic phases of XH₂ (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 XH₂ hydrides display a hardness trend of ZrH₂ &gt; YH₂. Tetragonal ZrH₂ has a higher melting temperature of 1328 K compared to YH₂, which has a measured melting temperature of 1123 K. Thermodynamic analysis reveals that ZrH₂ has a higher Debye temperature, lower T*entropy, and more stable free energy compared to YH₂. ZrH₂ also offers higher volumetric hydrogen storage capacity, while YH₂ possesses a slightly higher gravimetric hydrogen content. The estimated volumetric hydrogen storage capacities for YH₂ (90.80 kg/m³) and ZrH₂ (121.26 kg/m³) not only fulfill but also substantially surpass the 2025 benchmark set by the U.S. Department of Energy (DOE), which is 40 kg H₂/m³. Optical absorption, reflectivity, and conductivity data suggest that tetragonal XH₂ (X = Y, Zr) compounds are suitable for ultraviolet optoelectronic applications such as UV detectors and radiation shielding. Our findings establish tetragonal XH₂ 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}

{"title":"The activity and selectivity in CO2 to HCOOH conversion on TM-G-N4 with axially coordinated nonmetal","authors":"Wenjie Wang ,&nbsp;Wusi Luo ,&nbsp;Kaixuan Jia ,&nbsp;Yuwen Cheng","doi":"10.1016/j.chemphys.2025.112803","DOIUrl":"10.1016/j.chemphys.2025.112803","url":null,"abstract":"<div><div>Electrocatalytic CO₂ reduction reaction (CO₂RR) is an effective strategy to address the energy crisis and the greenhouse effect. However, the efficiency of CO₂RR is still insufficient for industrial applications. It is needed to develop suitable electrocatalysts to increase efficiency of CO₂RR. The transition metal coordinated with nitrogen doped graphene (TMN₄@G) combined with the unique advantages of axial coordination engineering are the promising methods for catalytic CO₂RR. In this study, the CO₂RR performance of TMN₄@G (TM = Co, Ni, and Cu) with various axial ligands (TMN₄-L@G, L = B, N, P, O, S, F, Cl, Br, I, and OH) is systematically evaluated by density functional theory (DFT) calculations. The results indicate that axial ligands have different degree of effect on the CO₂RR of TMN₄@G. CuN₄-N@G and CuN₄-P@G display excellent suppression ability of competitive HER via P2 pathway mechanism (reduction into HCOOH) among TMN₄-L@G, with the corresponding potential limiting (<em>U</em>_L) are −0.16 and − 0.11 V, respectively. CO₂ molecule is predicted physically adsorbed on CuN₄-N@G and CuN₄-P@G, while following hydrogenation intermediates is chemisorbed on these two catalysts surface, which indicates that axial coordination engineering can improve the adsorption stability of intermediates by regulating the electric charge distribution of the CuN₄-N@G and CuN₄-P@G. Moreover, density of states (DOS) and charge density difference analysis indicate that the introduced axial nonmetal atoms can enhance intermediates adsorption ability and improve the activity of CO₂ conversion into HCOOH. Meanwhile, the <em>d</em>-band center, work function, and ICOHP results reflect that the axial ligands can modulate electronic structures of CuN₄@G and improve its surface CO₂RR catalytic activity. The ab initio molecular dynamics (AIMD) simulations verified that CuN₄-N@G and CuN₄-P@G are dynamically stabilized at the reaction temperature. This study offers novel insight into the mechanism of CO₂ electrocatalytic reduction on axially coordinated graphene.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"597 ","pages":"Article 112803"},"PeriodicalIF":2.0,"publicationDate":"2025-05-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144184763","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":"First-principles study on crystal structure, mechanical thermodynamics, and electronic properties of perovskite energetic materials under high pressure","authors":"Feng Gu,&nbsp;Jijun Xiao","doi":"10.1016/j.chemphys.2025.112802","DOIUrl":"10.1016/j.chemphys.2025.112802","url":null,"abstract":"<div><div>Based on first-principles calculations, the (H₂dabco)[NH₂NH₃(ClO₄)₃] (DAP-7) compound was studied in depth using the dispersion-corrected density functional theory (DFT<img>D) method, and the influence of pressure on its impact sensitivity and stability was evaluated. Analysis of the characteristic bond angles and torsion angles within the crystal revealed that at 11 GPa, the skeleton structure of the A-site cation H₂dabco²⁺ became distorted. The calculated average fractional coordinates and Euler angles of the centroids for the A-site and X-site structures structures showed that throughout the entire pressure range, the crystal only underwent a slight rotational transformation with the space group remaining unchanged. According to the first-principles band gap criterion and the trend of bandgap changes under different pressures, it was found that around 25 GPa, the decrease in the bandgap value of DAP-7 changed significantly. Additionally, the elastic constants (Cij), elastic moduli (B, E, G), and Cauchy pressure (C12-C44) all increased with increasing pressure, indicating that the rigidity and ductility of the crystal are significantly enhanced under pressure. The calculation results of intermolecular interactions showed that the largest proportion of total interaction is hydrogen bonding H⋯O(O⋯H), which decreases as pressure increases, thus leading to an increase of impact sensitivity of materials.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"598 ","pages":"Article 112802"},"PeriodicalIF":2.0,"publicationDate":"2025-05-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144231166","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":"An electronic approach to understanding the kinetics of hydrogen peroxide formation","authors":"M.H. Ashurov ,&nbsp;B.L. Oksengendler ,&nbsp;N.N. Turaeva","doi":"10.1016/j.chemphys.2025.112794","DOIUrl":"10.1016/j.chemphys.2025.112794","url":null,"abstract":"<div><div>Hydrogen peroxide is an environmentally friendly oxidant that decomposes into water as its only byproduct. Various methods exist for its production, with direct synthesis standing out as a more sustainable and energy-efficient approach. This research introduces a kinetic model for the direct synthesis of hydrogen peroxide using catalysts, considering electron exchange between reaction intermediates and the catalyst. The model explains the size-dependent effects observed in Pd and Au nanocatalysts, offering insights for catalyst design in direct hydrogen peroxide synthesis. Furthermore, the electronic principles can be extended to the spontaneous formation of hydrogen peroxide at water/solid and air/droplet interfaces, shedding light on how the size of water microdroplets influences this process.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"597 ","pages":"Article 112794"},"PeriodicalIF":2.0,"publicationDate":"2025-05-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144178688","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":"Enhancing photocatalytic performance for H2O2 production by constructing triazine-heptazine-based carbon nitride and coupling lignin CC bond cleavage","authors":"Man Liu ,&nbsp;Jie Xu ,&nbsp;Jihuang Zhang ,&nbsp;Shixi Bao ,&nbsp;Chang Ge","doi":"10.1016/j.chemphys.2025.112799","DOIUrl":"10.1016/j.chemphys.2025.112799","url":null,"abstract":"<div><div>Photocatalytic H₂O₂ production and lignin C<img>C bond cleavage have a positive effect on promoting green and sustainable development. At present, the photocatalytic efficiency of these two reactions can yet be greatly enhanced. Herein, a series of carbon nitride-based photocatalysts with triazine and heptazine units were synthesized. The ratio of triazine and heptazine units was successfully adjusted by changing the ratio of raw materials (urea and melem). When the mass ratio of urea to melem was 1:1, the synthesized photocatalyst 1 U/M-CN had the best photocatalytic performance for H₂O₂ production. The amount of H₂O₂ production was increased by 14 times via the addition of 1,2-diphenylethanol (Dpol, β-1 lignin model) to induce the oxidative half-reaction. Under optimal conditions, the concentration of H₂O₂ production and the cleavage efficiency of lignin C<img>C bonds in Dpol reached 1126.1 μmol/g and 91.2 %, respectively. Mechanistic studies show that the electron transfer pathway in 1 U/M-CN follows the S-Scheme mechanism. The photocatalytic production of H₂O₂ conforms to the indirect reaction pathway, and the photocatalytic lignin C<img>C bond cleavage follows the C_β radical mechanism. This work provides a new idea for simultaneous photocatalytic H₂O₂ production and lignin C<img>C bond cleavage by constructing triazine-heptazine-based carbon nitride photocatalysts.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"597 ","pages":"Article 112799"},"PeriodicalIF":2.0,"publicationDate":"2025-05-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144190245","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}