The Journal of Physical Chemistry A最新文献

{"title":"Understanding the Solution-Phase Catalysis Process inside the Li-O₂ Battery Using Redox Mediator─Butylated Hydroxytoluene.","authors":"Bibhuti Bhusan Behera, Bhabani S Mallik","doi":"10.1021/acs.jpca.4c08558","DOIUrl":"10.1021/acs.jpca.4c08558","url":null,"abstract":"<p><p>The redox mediators help prevent cathode passivation and promote the formation and decomposition of Li₂O₂ within the electrolyte of the battery. Understanding the mechanistic properties of the soluble catalyst from an atomic level is crucial for developing an all-in-one multifunctional soluble catalyst for Li-O₂ batteries. With the help of density functional theory and atom-centered density matrix propagation molecular dynamics simulations, we report how butylated hydroxytoluene (BHT), an experimentally reported soluble catalyst, mediates the stabilization of reactive intermediates and the mechanism behind the formation and decomposition of Li₂O₂. The hydroxy group in BHT facilitates the stabilization of O₂^•- via hydrogen bonding and the solvation of Li⁺, LiO₂^•, and Li₂O₂. This characteristic of BHT helps to promote the solution-phase mechanism and suppress parasitic reactions induced by O₂^•-. During the charging process, the reversibility of BHT and BHT^•+ happens and the disappearance of the hydrogen bonding interaction facilitates the delithiation process. The Mulliken charge distribution analysis shows that the reversibility of BHT and BHT^•+ is due to the electron delocalization between the oxygen atom and benzene ring of BHT. We observe the two benefits of the hydrogen bond: the presence and absence of hydrogen bonding enhance the formation and decomposition of Li₂O_2, respectively. We find that tetraethylene glycol dimethyl ether solvent plays a significant role in stabilizing lithium-oxygen-containing species such as LiO₂^• and Li₂O₂. However, the presence of BHT further improves the results. This finding highlights the cooperative activity of BHT in conjugation with the tetraethylene glycol dimethyl ether solvent. The atom-centered density matrix propagation method reveals that BHT facilitates Li₂O₂ decomposition through protonation, whereas BHT^•+ induces Li₂O₂ decomposition by promoting the formation of LiO₂^• and the BHT:Li⁺ complex without transferring the proton.</p>","PeriodicalId":59,"journal":{"name":"The Journal of Physical Chemistry A","volume":" ","pages":"2227-2237"},"PeriodicalIF":2.7,"publicationDate":"2025-03-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143466587","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Attractive Force-Induced Isotope Effects through Ring-Polymer Molecular Dynamics Simulations for the Barrierless Reaction between HNCO and H₃⁺ Isotopologues: H₃⁺, H₂D⁺, HD₂⁺, and D₃<sup />.","authors":"Tatsuhiro Murakami, Haruki Ota, Shoto Nakagawa, Kunihiro Okada, Masanori Tachikawa, Toshiyuki Takayanagi","doi":"10.1021/acs.jpca.4c08648","DOIUrl":"10.1021/acs.jpca.4c08648","url":null,"abstract":"<p><p>We performed ring-polymer molecular dynamics (RPMD) simulations at temperatures of 100, 200, and 300 K to investigate the H₃⁺ + HNCO, H₂D⁺ + HNCO, HD₂⁺ + HNCO, and D₃⁺ + HNCO reactions on the recently developed potential energy surface. Thermal rate coefficients and branching fractions were obtained, showing a decrease in rate coefficients with lower temperatures, largely influenced by the Maxwell-Boltzmann averaged velocities and nuclear masses of the reactants. In the H₂D⁺ + HNCO and HD₂⁺ + HNCO reactions, the abstraction of the lighter proton was favored over that of the heavier deuteron at lower temperatures due to the attractive forces derived from the potential energy surface in the barrierless reaction. Our findings suggest that in barrierless reactions, the heavier deuteron, due to its mass and reduced mobility, is less likely to collide with molecules, leading to deuteron dissociation over proton dissociation. These results emphasize the crucial role of entrance channels in barrierless reactions for deuterium enrichment under low-temperature conditions. This deuterium enrichment arises from the nonequilibrium isotope effect.</p>","PeriodicalId":59,"journal":{"name":"The Journal of Physical Chemistry A","volume":" ","pages":"2308-2316"},"PeriodicalIF":2.7,"publicationDate":"2025-03-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143481734","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Mass-Selected Infrared Photodissociation Spectroscopic and Theoretical Insights into Nitrobenzene Dimer Anion Tagged by Argon.","authors":"Mingxia Hu, Yanhui Liu, Guanjun Wang, Yanying Zhao","doi":"10.1021/acs.jpca.4c06875","DOIUrl":"10.1021/acs.jpca.4c06875","url":null,"abstract":"<p><p>The nitrobenzene dimer anion, NB₂^-, tagged with argon in the gas phase was successfully generated by using a collinear tandem time-of-flight mass spectrometer equipped with a supersonic ion source. Precise characterization was achieved through infrared photodissociation (IRPD) spectroscopy combining with theoretical calculation. Nine distinct absorptions were observed. The optimized structures of NB₂(Ar)^- were categorized into three types of isomers, including double-hydrogen-bonded (DHB), T-shaped (TS), and antiparallel π-π stacking (APS) isomers. The vibrational analysis indicated that the calculated spectrum of the APS isomer (e) exhibited better agreement with the experimentally observed spectrum than that of the lowest energy DHB isomer (a). Singly occupied molecular orbitals (SOMOs) and natural population analysis (NPA) confirmed that the negative charge in NB₂(Ar)^- was predominantly localized on one NB unit carrying a charge of -0.932 e, closely resembling a single electron charge. The other NB unit exhibited a minimal negative charge of -0.069 e, and Ar had a charge of 0.001 e. This distribution of charge suggests that NB₂^- can be viewed as a molecule-anion species, which consists of two separate frameworks: one neutral NB and one anionic NB framework. Energy decomposition analysis (EDA) further revealed that the stabilization of the APS isomer resulted from a nearly equal contribution of dispersion and electrostatic forces. However, for the DHB isomer, only the electrostatic interaction emerged as the primary stabilizing force.</p>","PeriodicalId":59,"journal":{"name":"The Journal of Physical Chemistry A","volume":" ","pages":"2151-2160"},"PeriodicalIF":2.7,"publicationDate":"2025-03-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143490337","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"First-Principles Path Integral Monte Carlo Studies of the Pseudo Jahn-Teller Effect in the Aromatic Cyclo[10]carbon.","authors":"Anna H James, Martina Kaledin, Alexey L Kaledin","doi":"10.1021/acs.jpca.4c08620","DOIUrl":"10.1021/acs.jpca.4c08620","url":null,"abstract":"<p><p>There has been renewed interest in carbon nanoscale structures. Experimental measurements at 4.7 K and subsequent first-principles-based vibrational diffusion Monte Carlo simulations at 0 K recently showed that the aromatic cyclo[10]carbon prefers a <i>D</i>_5<i>h</i> pentagon-like structure to a regular <i>D</i>_10<i>h</i> decagon. This symmetry breaking is due to the second-order Jahn-Teller effect (JTE) and has been amply described in the literature for the cumulenic cyclo[4<i>m</i> + 2]carbon clusters. Yet temperature dependence of the JTE in cyclo[4<i>m</i> + 2]carbon clusters in general and the cyclo[10]carbon in particular has not been studied systematically. In this work, we employ path integral Monte Carlo simulations on a first-principles-derived permutationally invariant potential energy surface (PES) to examine the JTE in cyclo[10]carbon as a function of temperature. The PES was trained on a set of τHCTH/cc-pVQZ energies sampled up to ∼7.7 eV above the <i>D</i>_5<i>h</i> global minimum and locally adjusted to a high-level benchmark (reported by others) of the 812 cm^-1 electronic energy difference between the <i>D</i>_5<i>h</i> global minimum and the <i>D</i>_10<i>h</i> transition state. The calculations show a strong JTE at lower temperatures with a dominant <i>D</i>_5<i>h</i> composition at 100 K and a gradually diminishing JTE at higher temperatures with a washed-out pentagonal structure above 300 K.</p>","PeriodicalId":59,"journal":{"name":"The Journal of Physical Chemistry A","volume":" ","pages":"2238-2246"},"PeriodicalIF":2.7,"publicationDate":"2025-03-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11891903/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143481735","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Transition-Metal Phthalocyanines as Versatile Building Blocks for Molecular Qubits on Surfaces.","authors":"Corina Urdaniz, Saba Taherpour, Jisoo Yu, Jose Reina-Galvez, Christoph Wolf","doi":"10.1021/acs.jpca.4c07627","DOIUrl":"10.1021/acs.jpca.4c07627","url":null,"abstract":"<p><p>The search for molecular or colloidal building units capable of autonomously organized configurations has been a long-standing endeavor that has resulted in the development of innovative material categories, such as metal-organic and covalent organic or long-range molecular networks. In particular, the possibility of using molecules on surfaces to create specific architectures, for example, those containing nanostructures of <i>S</i> = 1/2 molecular spin, can enable versatile quantum materials and the exploration of future quantum devices. Transition-metal phthalocyanines are particularly attractive candidates as they are stable molecules that can host spin-bearing transition-metal ions in a planar conjugated ring. Here, we use density functional theory calculations to systematically study electronic and magnetic properties and hyperfine parameters for the whole series of 3<i>d</i> transition-metal atoms. We perform transport simulations of selected qubit candidates to further elucidate their suitability for molecular spin qubits on a surface.</p>","PeriodicalId":59,"journal":{"name":"The Journal of Physical Chemistry A","volume":" ","pages":"2173-2181"},"PeriodicalIF":2.7,"publicationDate":"2025-03-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11891900/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143466579","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Modeling Pb(II) Adsorption on Mineral Surfaces: Bridging Density Functional Theory and Experiment with Thermodynamic Insights","authors":"Jennifer L. Bjorklund,&nbsp;Logan J. Augustine,&nbsp;Ali Abbaspour Tamijani,&nbsp;Thomas P. Trainor,&nbsp;Anne M. Chaka and Sara E. Mason*,&nbsp;","doi":"10.1021/acs.jpca.5c0039010.1021/acs.jpca.5c00390","DOIUrl":"https://doi.org/10.1021/acs.jpca.5c00390https://doi.org/10.1021/acs.jpca.5c00390","url":null,"abstract":"<p >Despite decades of work on aqueous lead (Pb) adsorption on α-Fe₂O₃ (hematite) and α-Al₂O₃ (alumina), gaps between measurements and modeling obscure molecular-level understanding. Achieving well-matched geometries between theory and experiment for mineral-water interfaces is a hurdle, as surface functional group type and distribution must be accounted for in determining mechanisms. Additionally, computational methods that can describe the substrate are often not appropriate to capture aqueous effects. Progress requires focusing on well-studied and relevant systems, such as key facets (001), (012), and (110) of hematite and alumina, and ubiquitous contaminants such as aqueous Pb. In the past, bulk-parameterized bond-valence principles were used to rationalize Pb(II) adsorption trends. These approaches can break down at surfaces, where flexible bonding environments and adsorption-induced surface relaxations play a critical role. Here, we adapt and apply a density functional theory (DFT) and thermodynamics framework, integrating DFT-calculated energies with experimental data and electrochemical principles, to predict Pb(II) adsorption. Our model results capture trends across the full set of surfaces and predict that inner-sphere Pb(II) sorption on (001) alumina varies from unfavorable to weakly favorable across a range of pH conditions. This aligns with experimental insights that Pb(II) interacts at that surface through outer-sphere interactions. Extending to Fe(II) adsorption, we demonstrate a coverage-dependent site preference, potentially explaining disorder in overlayers grown by the oxidative adsorption of Fe(II) on hematite (001).</p>","PeriodicalId":59,"journal":{"name":"The Journal of Physical Chemistry A","volume":"129 11","pages":"2754–2767 2754–2767"},"PeriodicalIF":2.7,"publicationDate":"2025-03-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143654491","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Imaging the Photochemistry of the Hydrogen-Bonded Heptazine-Water Complex with Femtosecond Time-Resolved Spectroscopy: A Computational Study.","authors":"Sebastian V Pios, Maxim F Gelin, Wolfgang Domcke, Lipeng Chen","doi":"10.1021/acs.jpca.4c08085","DOIUrl":"10.1021/acs.jpca.4c08085","url":null,"abstract":"<p><p>Graphitic carbon nitride (g-CN) has attracted vast interest as a promising inexpensive metal-free photocatalyst for water splitting with solar photons. The heptazine (Hz) molecule is the building block of graphitic carbon nitride. The photochemistry of the Hz molecule and derivatives thereof in protic environments has been the subject of several recent experimental and computational studies. In the present work, the hydrogen-bonded Hz···H₂O complex was adopted as a model system for the exploration of photoinduced electron and proton transfer processes in this complex with quasi-classical nonadiabatic trajectory simulations, using the ab initio ADC(2) electronic-structure method and a computationally efficient surface-hopping algorithm. The population of the optically excited bright ¹ππ* state of the Hz chromophore relaxes through three ¹<i>n</i>π* states and a low-lying charge-transfer state, which drives proton transfer from H₂O to Hz, to the long-lived optically dark S₁(ππ*) state of Hz. The imaging of this ultrafast and complex dynamics with femtosecond time-resolved transient absorption (TA) pump-probe (PP) spectroscopy and two-dimensional (2D) electronic spectroscopy (ES) was computationally explored in the framework of the quasi-classical doorway-window approximation. By comparison of the spectra of the Hz···H₂O complex with those of the free Hz molecule, the effects of the hydrogen bond on the ultrafast internal conversion dynamics can be identified in the spectroscopic signals. Albeit the TA PP and 2D ES spectroscopies are primarily sensitive to electronic excited-state dynamics and less so to proton transfer dynamics, they nevertheless can provide mechanistic insights which can contribute to the acceleration of the optimization of photocatalysts for water splitting.</p>","PeriodicalId":59,"journal":{"name":"The Journal of Physical Chemistry A","volume":" ","pages":"2217-2226"},"PeriodicalIF":2.7,"publicationDate":"2025-03-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143466576","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Quantitative Kinetics of the Hydrogen Shift Reaction of Methylthiomethyl Peroxy Radical (CH₃SCH₂OO) in the Atmosphere.","authors":"Yu Xia, Weijun Zhang, Xiaofeng Tang, Bo Long","doi":"10.1021/acs.jpca.4c06818","DOIUrl":"10.1021/acs.jpca.4c06818","url":null,"abstract":"<p><p>Hydrogen shift processes of peroxy radicals are paramount to understanding atmospheric chemical oxidations of volatile organic compounds. However, quantifying these processes using experimental and theoretical methods is also very difficult. Here, we chose methylthiomethyl peroxy radical (CH₃SCH₂OO) as a typical reaction to investigate the hydrogen shift in CH₃SCH₂OO using a dual-level (DL) strategy. In the DL strategy, GMMQ.L3//CCSD(T)-F12a/cc-pVTZ-F12 is used as a high-level method to calculate the rate constant using transition state theory. Here, GMMQ.L3 is a newly developed composite method for single-point energy calculations that approximates CCSDTQ/CBS accuracy (coupled cluster theory with single, double, triple, and connected quadruple excitations at the complete basis set limit). Additionally, MN15/MG3S is used as a low level to do multistructural canonical variational transition state theory with large curvature tunneling (MS-CVT/LCT) calculations. The calculated rate constants of 0.05-0.08 s^-1 agree well with the corresponding experimental values and the previous MC-TST results for the hydrogen shift of CH₃SCH₂OO at 293-298 K. The calculated results unravel that the zero-point vibrational energies depend strongly on the basis set in the CCSD(T)-F12 calculations. We find the large effects of the enthalpy of activation at 0 K, tunneling, and multistructural torsional anharmonicity on the calculated rate constant of the hydrogen shift of CH₃SCH₂OO. The current study provides a valuable reference case for the quantitative kinetic calculations of the peroxy radical isomerization reaction in the atmosphere.</p>","PeriodicalId":59,"journal":{"name":"The Journal of Physical Chemistry A","volume":" ","pages":"2275-2285"},"PeriodicalIF":2.7,"publicationDate":"2025-03-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143481738","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Crystalline Organic Compounds as Effective Nuclei in Contact Efflorescence of Ammonium Sulfate.","authors":"Kyle A McMillan, Ryan D Davis, Margaret A Tolbert","doi":"10.1021/acs.jpca.4c07566","DOIUrl":"10.1021/acs.jpca.4c07566","url":null,"abstract":"<p><p>Contact nucleation is believed to play a role in liquid-to-solid phase transitions in the atmosphere including ice nucleation and salt efflorescence. Here contact efflorescence of optically levitated ammonium sulfate droplets by collisions with organic particles is probed using a long working-distance optical trap. Two highly viscous water-soluble organic compounds (<i>d</i>-(+)-raffinose and citric acid), and two insoluble highly surface-active organic compounds (stearic acid and <i>cis</i>-pinonic acid) were probed for their ability to induce efflorescence upon contact. While three of the organics showed minimal effectiveness as contact nuclei, <i>cis</i>-pinonic acid showed a remarkable ability to initiate contact efflorescence of ammonium sulfate, occurring near ammonium sulfate's deliquescence relative humidity. Further analysis of <i>cis</i>-pinonic acid using bright-field microscopy in an electrodynamic balance provided evidence that the <i>cis</i>-pinonic acid particles are crystalline under the laboratory conditions. We suggest that the close lattice match between crystalline ammonium sulfate and crystalline <i>cis</i>-pinonic acid may account for the observed effectiveness in initiating contact efflorescence of ammonium sulfate. In contrast, tests of contact nucleation between <i>cis</i>-pinonic acid and sodium chloride, a pair with a poor lattice match, did not result in efflorescence. These findings suggest that crystalline organic compounds in the atmosphere could act as effective nuclei for contact efflorescence of atmospherically relevant salts, provided they share a compatible lattice structure.</p>","PeriodicalId":59,"journal":{"name":"The Journal of Physical Chemistry A","volume":" ","pages":"2296-2307"},"PeriodicalIF":2.7,"publicationDate":"2025-03-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143490335","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Accelerating Global Optimization of Cerium Oxide Nanocluster Structures with High-Dimensional Neural Network Potential.","authors":"Jinyuan Shi, Qinghua Ren, Yi Gao","doi":"10.1021/acs.jpca.4c07840","DOIUrl":"10.1021/acs.jpca.4c07840","url":null,"abstract":"<p><p>CeO₂, characterized by its unique 4f electronic structure and high oxygen storage capacity, is widely recognized as an important catalyst and support material in energy and catalytic applications. Despite its importance, the complexity of CeO₂ nanoclusters poses challenges for structural characterization. Herein, we present a machine learning approach to accelerate the global optimization of cerium oxide nanocluster structures using a high-dimensional neural network potential (HDNNP). Our methodology integrates active learning to construct a versatile HDNNP that enables the exploration of the vast configurational space of small to medium cerium oxide clusters (Ce_<i>n</i>O_{2<i>n</i>+<i>x</i>}, <i>n</i> = 2-18, <i>x</i> = -1, 0, +1). The HDNNP, refined through iterative active learning, achieves an accuracy comparable to first-principles calculations. Results indicate that the configuration of the lowest energy structures varies across different intervals. At <i>n</i> = 9 and <i>n</i> = 14, there is a transition from compact structures to multilayered ordered structures, and subsequently to pyramidal structures. When <i>n</i> > 14, almost all structures are derived from the pyramidal structure as the core grows continuously. In addition, the electronic structures of the lowest-energy clusters are analyzed. Our findings provide insights into the size-dependent stability and electronic behavior of cerium oxide nanoclusters.</p>","PeriodicalId":59,"journal":{"name":"The Journal of Physical Chemistry A","volume":" ","pages":"2190-2199"},"PeriodicalIF":2.7,"publicationDate":"2025-03-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143497557","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}