The Journal of Physical Chemistry C最新文献_第7页

Structured Gold Films Deposited on Uncured Polydimethylsiloxane for SERS Applications

IF 4.126 3区化学

The Journal of Physical Chemistry C Pub Date : 2025-01-30 DOI: 10.1021/acs.jpcc.4c08719

Ziran Ye, Haixia Huang, Yiben Chen, Zhixian Xu, Yan Zhang, Xiaolei Hu, Shanhua He, Mingjia Zhi, Gaoxiang Ye, Bo Yan

{"title":"Structured Gold Films Deposited on Uncured Polydimethylsiloxane for SERS Applications","authors":"Ziran Ye, Haixia Huang, Yiben Chen, Zhixian Xu, Yan Zhang, Xiaolei Hu, Shanhua He, Mingjia Zhi, Gaoxiang Ye, Bo Yan","doi":"10.1021/acs.jpcc.4c08719","DOIUrl":"https://doi.org/10.1021/acs.jpcc.4c08719","url":null,"abstract":"We present a template-based approach for preparing highly structured metallic films as effective surface-enhanced Raman scattering (SERS) substrates on the surface of uncured polydimethylsiloxane (PDMS). In contrast to the commonly used liquid substrates, such as silicone oil and ionic liquid, uncured PDMS is distinguished by its controlled viscosity, rendering it suitable as an adjustable and stable liquid substrate. On the other hand, by curing at appropriate times, it can be easily transferred into cured PDMS substrate with high flexibility. With the assistance of polystyrene microsphere templates, highly structured gold (Au) films can be deposited on the surface in a controlled manner. Through the control of film morphology, these films were demonstrated to have significantly enhanced Raman signal of probe molecules, indicating their effectiveness as a sensitive SERS substrate. This work provides an effective solution to address the instability of metallic films on the surface of liquid substrates and achieves superior SERS performance, offering potential applications of flexible SERS sensors for in situ molecular tracking and detection.","PeriodicalId":61,"journal":{"name":"The Journal of Physical Chemistry C","volume":"47 1","pages":""},"PeriodicalIF":4.126,"publicationDate":"2025-01-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143071832","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

Mechanically Stable Kondo Resonance in an Organic Radical Molecular Junction

IF 4.126 3区化学

The Journal of Physical Chemistry C Pub Date : 2025-01-30 DOI: 10.1021/acs.jpcc.4c05860

Tristan Bras, Chunwei Hsu, Thomas Y. Baum, David Vogel, Marcel Mayor, Herre S. J. van der Zant

引用次数: 0

Lattice Dynamics of Ca3Si4 and Ca14Si19 Compounds

IF 4.126 3区化学

The Journal of Physical Chemistry C Pub Date : 2025-01-30 DOI: 10.1021/acs.jpcc.4c06459

Doaa Omar A. Ali, Mickaël Beaudhuin, Michael Marek Koza, Romain Viennois

{"title":"Lattice Dynamics of Ca3Si4 and Ca14Si19 Compounds","authors":"Doaa Omar A. Ali, Mickaël Beaudhuin, Michael Marek Koza, Romain Viennois","doi":"10.1021/acs.jpcc.4c06459","DOIUrl":"https://doi.org/10.1021/acs.jpcc.4c06459","url":null,"abstract":"The vibrational properties of Ca3Si4 and Ca14Si19 were studied by inelastic neutron scattering (INS) experiments as a function of temperature and by density functional theory (DFT) lattice dynamics calculations. The good agreement between the DFT calculations and INS experiments shows that the vibrational dynamics of both structures can be described by normal modes. Phonons of strong linear dispersion, which may be interpreted as acoustic modes, are observed up to about 10 meV in both compounds. Above 10 meV, phonons are progressively localized toward higher energies, taking on the maximum values of 50 meV in Ca3Si4 and 53 meV in Ca14Si19. Thereby, Ca contributes to phonons with high amplitudes below about 25 meV and Si dominates the vibrational properties above 25 meV. However, localization effects over an extended Q range in the phonon properties are observed already at energies of 10 and 6.5 meV in Ca3Si4 and Ca14Si19, respectively. Ca14Si19 shows in the phonon dispersion a strong anticrossing behavior due to equal symmetries of the low-energy localized and acoustic modes. We observe a weak relative shift of 2–4% of phonon energies upon heating to 540 K and estimate the contribution from thermal expansion to this anharmonic response to more than 50%.","PeriodicalId":61,"journal":{"name":"The Journal of Physical Chemistry C","volume":"53 1","pages":""},"PeriodicalIF":4.126,"publicationDate":"2025-01-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143057188","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

Hydrogen Induced Phase Transition in TiZrNbHfV1–xTax High Entropy Alloys

IF 4.126 3区化学

The Journal of Physical Chemistry C Pub Date : 2025-01-30 DOI: 10.1021/acs.jpcc.4c08233

Faye Greaves, Anis Bouzidi, Loïc Perrière, Gavin Vaughan, Vivian Nassif, Laetitia Laversenne, Andreas Borgschulte, Murillo Longo Martins, Yongqiang Cheng, Anibal Javier Ramirez-Cuesta, Petra Á. Szilágyi, Patrick Cullen, Claudia Zlotea

{"title":"Hydrogen Induced Phase Transition in TiZrNbHfV1–xTax High Entropy Alloys","authors":"Faye Greaves, Anis Bouzidi, Loïc Perrière, Gavin Vaughan, Vivian Nassif, Laetitia Laversenne, Andreas Borgschulte, Murillo Longo Martins, Yongqiang Cheng, Anibal Javier Ramirez-Cuesta, Petra Á. Szilágyi, Patrick Cullen, Claudia Zlotea","doi":"10.1021/acs.jpcc.4c08233","DOIUrl":"https://doi.org/10.1021/acs.jpcc.4c08233","url":null,"abstract":"Two extensively researched high-entropy alloys (HEAs) TiZrNbHfV and TiZrNbHfTa have been reported for their high hydrogen capacities yet have shown different behaviors with regard to hydrogen sorption properties. The first composition reacts with hydrogen within a one-step reaction mechanism associated with a phase transition from an initial body-centered cubic (BCC) lattice to body-centered tetragonal (BCT) dihydride phase while the latter alloy undergoes a two-step process from an initial BCC lattice to an intermediate BCT monohydride and finally to a face-centered cubic (FCC) dihydride. For deeper understanding of this change with the substitution of isoelectronic elements, the TiZrNbHfV1–xTax (where x = 0, 0.25, 0.5, 0.75, and 1) alloys have been investigated. The alloys were successfully synthesized using electric arc-melting, resulting in BCC lattices. Rapid hydrogen absorption kinetics were observed at 300 °C, achieving full capacity (2.0 H/M) in around 2 min under 55 bar. In situ neutron diffraction and thermal-desorption spectroscopy demonstrated a two-step phase transition during hydrogen desorption, transitioning from an FCC dihydride to an intermediate BCT monohydride, and finally to a BCC structure. The substitution of V by Ta was found to destabilize the FCC hydride phase, reducing the desorption onset temperature. These findings underscore the potential for tuning hydrogen storage properties through alloy composition, providing insights into the design of advanced HEAs for energy storage applications.","PeriodicalId":61,"journal":{"name":"The Journal of Physical Chemistry C","volume":"60 1","pages":""},"PeriodicalIF":4.126,"publicationDate":"2025-01-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143071788","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

Charge-Transfer Natures of Alkali Halide-Organic Complexes Revealed by Dual-Mode Antisymmetric Stretching Vibrations of Cyano Groups

IF 4.126 3区化学

The Journal of Physical Chemistry C Pub Date : 2025-01-30 DOI: 10.1021/acs.jpcc.4c08626

Meng-Meng Zhang, Siya Huang, Bowei Ye, Jiecheng Chen, Yixin Shao, Wenbin Chen, Xinda Huang, Shun-Li Chen, Li Dang, Ming-De Li

{"title":"Charge-Transfer Natures of Alkali Halide-Organic Complexes Revealed by Dual-Mode Antisymmetric Stretching Vibrations of Cyano Groups","authors":"Meng-Meng Zhang, Siya Huang, Bowei Ye, Jiecheng Chen, Yixin Shao, Wenbin Chen, Xinda Huang, Shun-Li Chen, Li Dang, Ming-De Li","doi":"10.1021/acs.jpcc.4c08626","DOIUrl":"https://doi.org/10.1021/acs.jpcc.4c08626","url":null,"abstract":"The antisymmetric stretching vibrational mode (b1uν18) of cyano groups is fruitfully used as a sensitive probe for the structural and electronic characterization of TCNQ-/F4TCNQ-based donor–acceptor (D–A) complexes. However, this probe may fail when encountering a small (<0.1) degree of charge-transfer (DCT) situation. Herein, we evaluate the potential of dual-mode (b1uν18/b2uν32) probes by synthesizing a series of alkali halide-F4TCNQ complexes with a significant red shift absorption (200–2000 nm) by a one-step mechanochemical method. Surprisingly, the b2uν32 mode displays appreciable sensitivity and universality for the small DCT situation and makes up the shortage of the b1uν18 mode. Compared to the monomer, these two modes of complexes exhibit a much broader peak width corresponding to a much faster rate of thermal energy dissipation. This work highlights the potential of dual-mode probes for the characterization of complexes without an ideal crystalline structure and proves the validity of the metal–organic complexation strategy to regulate the near-infrared absorption of organics.","PeriodicalId":61,"journal":{"name":"The Journal of Physical Chemistry C","volume":"52 1","pages":""},"PeriodicalIF":4.126,"publicationDate":"2025-01-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143071789","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

Cobalt- and Nickel-Doped WSe2 as Efficient Electrocatalysts for Water Splitting and as Cathodes in Hydrogen Evolution Reaction Proton Exchange Membrane Water Electrolysis

IF 4.126 3区化学

The Journal of Physical Chemistry C Pub Date : 2025-01-29 DOI: 10.1021/acs.jpcc.4c08163

Antonia Kagkoura, Esdras J. Canto-Aguilar, Eduardo Gracia-Espino, Lunjie Zeng, Eva Olsson, Filipa M. Oliveira, Jan Luxa, Zdeněk Sofer

{"title":"Cobalt- and Nickel-Doped WSe2 as Efficient Electrocatalysts for Water Splitting and as Cathodes in Hydrogen Evolution Reaction Proton Exchange Membrane Water Electrolysis","authors":"Antonia Kagkoura, Esdras J. Canto-Aguilar, Eduardo Gracia-Espino, Lunjie Zeng, Eva Olsson, Filipa M. Oliveira, Jan Luxa, Zdeněk Sofer","doi":"10.1021/acs.jpcc.4c08163","DOIUrl":"https://doi.org/10.1021/acs.jpcc.4c08163","url":null,"abstract":"Efficient electrocatalysts are vital for advancing sustainable fuel cell technology, and the use of affordable alternatives that enhance the reaction kinetics is key to progress. Although, tungsten diselenide (WSe2) is promising for electrocatalysis, it is not fully explored, especially in oxygen evolution and in applications such as polymer electrolyte membrane water electrolyzer. In this work, we use a simple approach to dope WSe2 with cobalt or nickel atoms. Both Co– and Ni–WSe2 exhibit excellent oxygen evolution reaction activity, with overpotentials of 370 and 400 mV at 10 mA/cm2, only 90 and 120 mV higher than those of RuO2, respectively. For hydrogen evolution reaction, the materials register low potentials at −10 mA/cm2, with −0.20 V and −0.22 V vs RHE for Ni– and Co–WSe2, respectively. The effective introduction of heteroatoms causes the retention of coordination vacancies, furnishing active catalytic sites that enhanced electrocatalytic performance, resembling this of noble metals in both activity and charge transfer. Moreover, both doped materials show excellent performance and stability as cathode electrocatalysts in the polymer electrolyte membrane water electrolyzer, with great promise for real-world applications. This study promotes sustainable fuel-cell technology through the development of cost-effective, doped WSe2 electrocatalysts that improve water splitting and hydrogen production efficiency.","PeriodicalId":61,"journal":{"name":"The Journal of Physical Chemistry C","volume":"53 1","pages":""},"PeriodicalIF":4.126,"publicationDate":"2025-01-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143055692","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

Fingerprint Analysis of X-ray Absorption Spectra with the Machine-Learning Method Trained on the Multielement Experimental Library

IF 4.126 3区化学

The Journal of Physical Chemistry C Pub Date : 2025-01-29 DOI: 10.1021/acs.jpcc.4c08468

B. O. Protsenko, Y. Kakiuchi, S. A. Guda, D. Trummer, A. Zabilska, S. Shapovalova, A. V. Soldatov, O. V. Safonova, C. Copéret, A. A. Guda

{"title":"Fingerprint Analysis of X-ray Absorption Spectra with the Machine-Learning Method Trained on the Multielement Experimental Library","authors":"B. O. Protsenko, Y. Kakiuchi, S. A. Guda, D. Trummer, A. Zabilska, S. Shapovalova, A. V. Soldatov, O. V. Safonova, C. Copéret, A. A. Guda","doi":"10.1021/acs.jpcc.4c08468","DOIUrl":"https://doi.org/10.1021/acs.jpcc.4c08468","url":null,"abstract":"X-ray absorption near edge structure (XANES) spectroscopy is a powerful method to probe the oxidation state and local structure of metals in catalytic materials. However, it suffers from a lack of unbiased data analysis protocols. Machine learning (ML) overcomes human-related factors by uncovering relevant spectrum-structure relationships and resulting cross-validation analysis. The bottlenecks in the automatic processing of experimental data are the lack of chemically diverse XANES reference libraries and the systematic differences between theory and experiment. Therefore, compiling experimental reference libraries across the periodic table and rational application of ML methodology to small (in terms of data science) training data sets becomes increasingly important. This work revises the classical XANES fingerprint analysis by database augmentation, feature extraction, cross-validation, and uncertainty analysis. We apply the developed methodology to decipher the oxidation state and local coordination of supported vanadium-oxo species (VOx), which change their structure by participating in oxidative dehydrogenation catalysis. The developed Cr K-edge and V K-edge experimental library and instruments for analysis may serve as a starting point for a unified platform for fingerprint XANES data analysis.","PeriodicalId":61,"journal":{"name":"The Journal of Physical Chemistry C","volume":"121 1","pages":""},"PeriodicalIF":4.126,"publicationDate":"2025-01-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143055693","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

Metal–Organic Frameworks for H2S Removal: Identification of Optimal Adsorbents and Influence of H2S Molecular Models

IF 3.3 3区化学

The Journal of Physical Chemistry C Pub Date : 2025-01-29 DOI: 10.1021/acs.jpcc.4c0879610.1021/acs.jpcc.4c08796

I-Ting Sung, and , Li-Chiang Lin*,

{"title":"Metal–Organic Frameworks for H2S Removal: Identification of Optimal Adsorbents and Influence of H2S Molecular Models","authors":"I-Ting Sung,  and , Li-Chiang Lin*, ","doi":"10.1021/acs.jpcc.4c0879610.1021/acs.jpcc.4c08796","DOIUrl":"https://doi.org/10.1021/acs.jpcc.4c08796https://doi.org/10.1021/acs.jpcc.4c08796","url":null,"abstract":"Managing H2S emissions is essential, given their detrimental impacts on human health, the environment, and industry. Among various techniques, the adsorption process using metal–organic frameworks (MOFs) has garnered significant interest for their energy efficiency. In light of the vast assortment of MOFs, the necessity for efficient screening strategies to identify potential H2S adsorbents is self-evident. To this end, this study conducts a large-scale computational study to identify top-performing MOFs for H2S adsorption and provide insights into the design rules for these materials. The findings suggest that optimal MOFs feature relatively confined structures and higher maximum metal charges. Moreover, while molecular simulations have been proven effective, prediction uncertainties may be inevitably involved. Specifically, various molecular models have been developed to date for modeling H2S, each focusing on reproducing experimental properties such as the electrostatic potential (ESP) and/or vapor–liquid equilibrium (VLE). This study has also investigated the consistency of various H2S models in identifying optimal H2S adsorbents. While most models are found to rank MOFs similarly overall with a Spearman correlation exceeding 0.8, the rankings of top candidates can vary significantly. The results suggest that those fitted to both ESP and VLE are strongly recommended for more reliable discoveries, though it is still found that they may lead to distinct atomistic adsorption and diffusion behaviors. Overall, the insights garnered from this study may help steer future research endeavors toward experimental and computational developments of optimal adsorbents for H2S removal.","PeriodicalId":61,"journal":{"name":"The Journal of Physical Chemistry C","volume":"129 5","pages":"2837–2850 2837–2850"},"PeriodicalIF":3.3,"publicationDate":"2025-01-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acs.jpcc.4c08796","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143127495","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Metal–Organic Frameworks for H2S Removal: Identification of Optimal Adsorbents and Influence of H2S Molecular Models

IF 4.126 3区化学

The Journal of Physical Chemistry C Pub Date : 2025-01-29 DOI: 10.1021/acs.jpcc.4c08796

I-Ting Sung, Li-Chiang Lin

{"title":"Metal–Organic Frameworks for H2S Removal: Identification of Optimal Adsorbents and Influence of H2S Molecular Models","authors":"I-Ting Sung, Li-Chiang Lin","doi":"10.1021/acs.jpcc.4c08796","DOIUrl":"https://doi.org/10.1021/acs.jpcc.4c08796","url":null,"abstract":"Managing H2S emissions is essential, given their detrimental impacts on human health, the environment, and industry. Among various techniques, the adsorption process using metal–organic frameworks (MOFs) has garnered significant interest for their energy efficiency. In light of the vast assortment of MOFs, the necessity for efficient screening strategies to identify potential H2S adsorbents is self-evident. To this end, this study conducts a large-scale computational study to identify top-performing MOFs for H2S adsorption and provide insights into the design rules for these materials. The findings suggest that optimal MOFs feature relatively confined structures and higher maximum metal charges. Moreover, while molecular simulations have been proven effective, prediction uncertainties may be inevitably involved. Specifically, various molecular models have been developed to date for modeling H2S, each focusing on reproducing experimental properties such as the electrostatic potential (ESP) and/or vapor–liquid equilibrium (VLE). This study has also investigated the consistency of various H2S models in identifying optimal H2S adsorbents. While most models are found to rank MOFs similarly overall with a Spearman correlation exceeding 0.8, the rankings of top candidates can vary significantly. The results suggest that those fitted to both ESP and VLE are strongly recommended for more reliable discoveries, though it is still found that they may lead to distinct atomistic adsorption and diffusion behaviors. Overall, the insights garnered from this study may help steer future research endeavors toward experimental and computational developments of optimal adsorbents for H2S removal.","PeriodicalId":61,"journal":{"name":"The Journal of Physical Chemistry C","volume":"7 1","pages":""},"PeriodicalIF":4.126,"publicationDate":"2025-01-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143055695","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

Fingerprint Analysis of X-ray Absorption Spectra with the Machine-Learning Method Trained on the Multielement Experimental Library

IF 3.3 3区化学

The Journal of Physical Chemistry C Pub Date : 2025-01-29 DOI: 10.1021/acs.jpcc.4c0846810.1021/acs.jpcc.4c08468

B. O. Protsenko, Y. Kakiuchi, S. A. Guda, D. Trummer, A. Zabilska, S. Shapovalova, A. V. Soldatov, O. V. Safonova*, C. Copéret* and A. A. Guda*,

{"title":"Fingerprint Analysis of X-ray Absorption Spectra with the Machine-Learning Method Trained on the Multielement Experimental Library","authors":"B. O. Protsenko, Y. Kakiuchi, S. A. Guda, D. Trummer, A. Zabilska, S. Shapovalova, A. V. Soldatov, O. V. Safonova*, C. Copéret* and A. A. Guda*, ","doi":"10.1021/acs.jpcc.4c0846810.1021/acs.jpcc.4c08468","DOIUrl":"https://doi.org/10.1021/acs.jpcc.4c08468https://doi.org/10.1021/acs.jpcc.4c08468","url":null,"abstract":"X-ray absorption near edge structure (XANES) spectroscopy is a powerful method to probe the oxidation state and local structure of metals in catalytic materials. However, it suffers from a lack of unbiased data analysis protocols. Machine learning (ML) overcomes human-related factors by uncovering relevant spectrum-structure relationships and resulting cross-validation analysis. The bottlenecks in the automatic processing of experimental data are the lack of chemically diverse XANES reference libraries and the systematic differences between theory and experiment. Therefore, compiling experimental reference libraries across the periodic table and rational application of ML methodology to small (in terms of data science) training data sets becomes increasingly important. This work revises the classical XANES fingerprint analysis by database augmentation, feature extraction, cross-validation, and uncertainty analysis. We apply the developed methodology to decipher the oxidation state and local coordination of supported vanadium-oxo species (VOx), which change their structure by participating in oxidative dehydrogenation catalysis. The developed Cr K-edge and V K-edge experimental library and instruments for analysis may serve as a starting point for a unified platform for fingerprint XANES data analysis.","PeriodicalId":61,"journal":{"name":"The Journal of Physical Chemistry C","volume":"129 5","pages":"2525–2534 2525–2534"},"PeriodicalIF":3.3,"publicationDate":"2025-01-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143127596","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