The Journal of Physical Chemistry C最新文献

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Ab Initio Insights into the Reactivity of Precursors in Atomic Layer Deposition: A Case Study of GeAsSe 原子层沉积中前驱体反应性的从头到尾研究:以GeAsSe为例
IF 4.126 3区 化学
The Journal of Physical Chemistry C Pub Date : 2025-10-17 DOI: 10.1021/acs.jpcc.5c05127
Bram van der Linden, Geoffrey Pourtois, Laura Nyns, Sergiu Clima, Tobias Peissker, Annelies Delabie
{"title":"Ab Initio Insights into the Reactivity of Precursors in Atomic Layer Deposition: A Case Study of GeAsSe","authors":"Bram van der Linden, Geoffrey Pourtois, Laura Nyns, Sergiu Clima, Tobias Peissker, Annelies Delabie","doi":"10.1021/acs.jpcc.5c05127","DOIUrl":"https://doi.org/10.1021/acs.jpcc.5c05127","url":null,"abstract":"Ternary GeAsSe alloys that exhibit Ovonic Threshold Switching are promising selector materials for memory arrays. This application requires conformal deposition of GeAsSe films with good composition control on high-aspect-ratio structures, preferably by Atomic Layer Deposition (ALD). However, there are currently no GeAsSe ALD processes reported in literature. Reactive precursors should, therefore, be identified─a challenging task for ternary materials due to the numerous precursor combinations. In this work, we reveal favorable and unfavorable precursor combinations by computing the precursor gas-phase reaction energies using ab initio simulations. The results are consistent with experiments, as demonstrated ALD processes show exoenergetic reactions. Favorable additional chemistries are silylation, alkylation, and hydrogen transfer, irrespective of the central element (Ge, As, and Se), which provides promising pathways to enable GeAsSe ALD. Selenium coreactants show similar reactivity with germanium and arsenic precursors, implying that demonstrated GeSe ALD precursor chemistries can also be used for As<sub>2</sub>Se<sub>3</sub> ALD. The presented insights into precursor reactivity and ligand reactivity trends may advance the development of deposition processes for novel thin films, including GeAsSe, using ALD, chemical vapor deposition, or area-selective deposition.","PeriodicalId":61,"journal":{"name":"The Journal of Physical Chemistry C","volume":"2 1","pages":""},"PeriodicalIF":4.126,"publicationDate":"2025-10-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145306265","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
Electronic States of Ag and Au Atoms on Graphene/Rh(111) Ag和Au原子在石墨烯/Rh上的电子态(111)
IF 4.126 3区 化学
The Journal of Physical Chemistry C Pub Date : 2025-10-17 DOI: 10.1021/acs.jpcc.5c05109
H. Okuyama, H. Ogawa, K. Kusumoto, S. Hatta, K. Hirashima, I. Hamada
{"title":"Electronic States of Ag and Au Atoms on Graphene/Rh(111)","authors":"H. Okuyama, H. Ogawa, K. Kusumoto, S. Hatta, K. Hirashima, I. Hamada","doi":"10.1021/acs.jpcc.5c05109","DOIUrl":"https://doi.org/10.1021/acs.jpcc.5c05109","url":null,"abstract":"Supported single-metal atoms have attracted considerable interest as active centers in heterogeneous catalysis. Their unique electronic properties arise from their interactions with the support, ultimately influencing their catalytic activity. Graphene is widely used as a support material for metal atoms, and understanding how sp<sup>2</sup> carbon atoms influence the electronic state of these metal atoms is crucial for elucidating single-atom catalysis. Herein, we investigate the electronic states of individual Ag and Au atoms on a graphene layer using scanning tunneling microscopy (STM) and density functional theory (DFT) calculations. It was found that the 5s and 6s levels were split to form bonding and antibonding orbitals, leading to the emergence of an unoccupied state at 0.5−0.7 eV just above the Fermi level. As demonstrated by the adsorption of CO molecules, these levels play an important role in the interaction with gas molecules.","PeriodicalId":61,"journal":{"name":"The Journal of Physical Chemistry C","volume":"61 1","pages":""},"PeriodicalIF":4.126,"publicationDate":"2025-10-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145306264","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
Oxidized Mechanoradicals Drive Triboelectricity in Polytetrafluoroethylene: A First Principle Understanding 氧化机械自由基驱动聚四氟乙烯摩擦电:基本原理的理解
IF 4.126 3区 化学
The Journal of Physical Chemistry C Pub Date : 2025-10-17 DOI: 10.1021/acs.jpcc.5c05695
Leonhard Mayrhofer, Mejdeddine Mokhtar, Michael Walter, Michael Moseler
{"title":"Oxidized Mechanoradicals Drive Triboelectricity in Polytetrafluoroethylene: A First Principle Understanding","authors":"Leonhard Mayrhofer, Mejdeddine Mokhtar, Michael Walter, Michael Moseler","doi":"10.1021/acs.jpcc.5c05695","DOIUrl":"https://doi.org/10.1021/acs.jpcc.5c05695","url":null,"abstract":"Although triboelectricity has played a crucial role in mankind’s discovery of charges and is of high relevance in different technological fields, the underlying mechanisms remain elusive. Even the type of charge carriers transferred─electrons, ions, or material fragments─is still controversial. One of the most relevant triboelectric materials is polytetrafluoroethylene (PTFE) due to its extremely high tendency toward negative triboelectric charging. Since PTFE is a chemically very stable insulator with a large band gap, the question arises how it stabilizes charges during contact electrification. Here, we use density functional theory and GW to clarify how the charge transfer between PTFE and gold surfaces takes place. During tribological contact, PTFE suffers mechanochemical bond cleavage. However, the resulting C-centered radicals are not electron affine enough to explain negative charging. Our GW calculations suggest that more electronegative alkoxy and carboxylate defects, which form from C-centered radicals in the presence of O<sub>2</sub> and H<sub>2</sub>O, are required for stable integer electron transfer. A simple model based on electrostatics and quantum-mechanical tunneling explains how charging of these defects is preserved during contact separation.","PeriodicalId":61,"journal":{"name":"The Journal of Physical Chemistry C","volume":"1 1","pages":""},"PeriodicalIF":4.126,"publicationDate":"2025-10-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145306268","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
Unveiling the Elusive Low-Energy Vibrational Modes of Ice I Using Resonant Inelastic X-ray Spectroscopy 利用共振非弹性x射线光谱学揭示冰I难以捉摸的低能振动模式
IF 4.126 3区 化学
The Journal of Physical Chemistry C Pub Date : 2025-10-17 DOI: 10.1021/acs.jpcc.5c05638
Yeseul Han, Robin Tyburski, Sangmin Jeong, Mariia Filianina, Myeongsik Shin, Aigerim Karina, Tobias Eklund, Maddalena Bin, Anirudha Ghosh, Victor Ekholm, Ludvig Kjellsson, Conny Såthe, Katrin Amann-Winkel, Fivos Perakis, Takashi Tokushima, Anders Nilsson, Marjorie Ladd-Parada, Kyung Hwan Kim
{"title":"Unveiling the Elusive Low-Energy Vibrational Modes of Ice I Using Resonant Inelastic X-ray Spectroscopy","authors":"Yeseul Han, Robin Tyburski, Sangmin Jeong, Mariia Filianina, Myeongsik Shin, Aigerim Karina, Tobias Eklund, Maddalena Bin, Anirudha Ghosh, Victor Ekholm, Ludvig Kjellsson, Conny Såthe, Katrin Amann-Winkel, Fivos Perakis, Takashi Tokushima, Anders Nilsson, Marjorie Ladd-Parada, Kyung Hwan Kim","doi":"10.1021/acs.jpcc.5c05638","DOIUrl":"https://doi.org/10.1021/acs.jpcc.5c05638","url":null,"abstract":"Ice I is the most abundant crystalline phase of water and plays a fundamental role in nature. Understanding its complex nuclear dynamics is crucial on its own and also provides critical insights into hydrogen bonding networks as well as water’s unique properties. Here, we present high-resolution oxygen K-edge resonant inelastic X-ray scattering (RIXS) of Ice I (H<sub>2</sub>O and D<sub>2</sub>O) measured using intense X-ray pulses from MAX IV. While previous RIXS studies on liquid and gas phase water were dominated mostly by OH stretching vibrations, we clearly identify multiple vibrational modes (OH stretch, HOH bend, librations, and their overtones and combinations) of ice I, including a libration mode (at 684 cm<sup>–1</sup>) that has not been clearly resolved previously using other methods. Tuning the excitation energy allowed detailed measurements based on variations in the potential energy surface of core-excited states and to resolve the pure HOH bending mode at 1730 cm<sup>–1</sup> by suppressing interfering modes. Furthermore, a comprehensive analysis of H<sub>2</sub>O and D<sub>2</sub>O spectra confirmed characteristic phenomena arising from the isotope effects.","PeriodicalId":61,"journal":{"name":"The Journal of Physical Chemistry C","volume":"63 1","pages":""},"PeriodicalIF":4.126,"publicationDate":"2025-10-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145306266","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
Experimental and Theoretical Investigations on the Structural, Electronic, and Vibrational Properties of β-Bi2Mo2O9 Dibismuth Dimolybdenum β-Bi2Mo2O9 Dibismuth二钼结构、电子和振动特性的实验与理论研究
IF 4.126 3区 化学
The Journal of Physical Chemistry C Pub Date : 2025-10-17 DOI: 10.1021/acs.jpcc.5c04920
Raí F. Jucá, José Gadelha da Silva Filho, Lindemberg S. Oliveira, Antônio Joel Ramiro de Castro, Marcelo A. S. Silva, Antonio Sérgio B. Sombra, Pierre Basílio Almeida Fechine, João Maria Soares, Antônio César Honorato Barreto, Paulo T. C. Freire, Gilberto Dantas Saraiva
{"title":"Experimental and Theoretical Investigations on the Structural, Electronic, and Vibrational Properties of β-Bi2Mo2O9 Dibismuth Dimolybdenum","authors":"Raí F. Jucá, José Gadelha da Silva Filho, Lindemberg S. Oliveira, Antônio Joel Ramiro de Castro, Marcelo A. S. Silva, Antonio Sérgio B. Sombra, Pierre Basílio Almeida Fechine, João Maria Soares, Antônio César Honorato Barreto, Paulo T. C. Freire, Gilberto Dantas Saraiva","doi":"10.1021/acs.jpcc.5c04920","DOIUrl":"https://doi.org/10.1021/acs.jpcc.5c04920","url":null,"abstract":"This study presents a comprehensive structural, vibrational, and electronic investigation of the monoclinic β-Bi<sub>2</sub>Mo<sub>2</sub>O<sub>9</sub> compound, employing experimental and first-principles approaches. X-ray diffraction combined with Rietveld refinement confirms the crystallization of Bi<sub>2</sub>Mo<sub>2</sub>O<sub>9</sub> in the P2<sub>1</sub>/n space group. Density functional theory calculations within the LDA-D framework reveal a slight underestimation of the lattice parameters and unit cell volume, while preserving local geometries. The vibrational properties were examined through Raman and infrared spectroscopy, supported by group-theory analysis, indicating a rich phonon activity consistent with the complex symmetry and multiatom basis of the monoclinic lattice. Electronic structure calculations identify BMO as an indirect band gap semiconductor with a computed band gap of 2.23 eV, closely matching experimental optical data. Bader charge and electron localization function (ELF) analyses highlight a mixed ionic–covalent bonding character, particularly pronounced in the Mo–O sublattice. Low-temperature Raman spectra (12–300 K) revealed systematic redshifts, peak broadenings, and intensity reductions across low- and high-wavenumber phonon modes, indicative of pronounced anharmonic effects and thermal expansion of the lattice. On the contrary, high-pressure Raman spectra collected up to 9.08 GPa showed a general phonon hardening trend with increasing pressure, attributable to lattice compression. Several Raman modes exhibited anomalous behavior, such as mode appearance, disappearance, and slope changes, pointing to pressure-induced phase transitions and potential symmetry changes.","PeriodicalId":61,"journal":{"name":"The Journal of Physical Chemistry C","volume":"58 1","pages":""},"PeriodicalIF":4.126,"publicationDate":"2025-10-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145306267","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
Colloidal Synthesis of Mn2+-Doped SrTiO3 Nanocrystals: B-Site Substitution and Spin-Relaxation Dynamics Mn2+掺杂SrTiO3纳米晶体的胶体合成:b位取代和自旋弛豫动力学
IF 4.126 3区 化学
The Journal of Physical Chemistry C Pub Date : 2025-10-17 DOI: 10.1021/acs.jpcc.5c04697
Gaurav Mitra, Kevin R. Kittilstved
{"title":"Colloidal Synthesis of Mn2+-Doped SrTiO3 Nanocrystals: B-Site Substitution and Spin-Relaxation Dynamics","authors":"Gaurav Mitra, Kevin R. Kittilstved","doi":"10.1021/acs.jpcc.5c04697","DOIUrl":"https://doi.org/10.1021/acs.jpcc.5c04697","url":null,"abstract":"We report the colloidal hydrothermal synthesis of a unique nanocrystal (NC) system where Mn<sup>2+</sup> ions are introduced into SrTiO<sub>3</sub> and appear to substitute at the octahedral Ti<sup>4+</sup> site instead of the A site that has been reported from solid-state syntheses. This observation is supported by electron paramagnetic spectroscopy, where the Mn<sup>2+</sup> signal has a hyperfine splitting value that is more consistent with Mn<sup>2+</sup> at the B site in bulk SrTiO<sub>3</sub>. We also do not detect any higher-valent Mn<sup>3+</sup> or Mn<sup>4+</sup> by any spectroscopic method in the Mn:SrTiO<sub>3</sub> NCs. The spin-relaxation dynamics of the Mn<sup>2+</sup> dopants before and after introducing Ti<sup>3+</sup> defects into the SrTiO<sub>3</sub> NCs through photodoping is also studied qualitatively using continuous-wave EPR power saturation studies at 100 K. We observe broadening of the Mn<sup>2+</sup> EPR line widths consistent with cross-relaxation between Ti<sup>3+</sup> and Mn<sup>2+</sup> up to room temperature. This result is similar to but less efficient than our previous demonstration of accelerated spin relaxation of Cr<sup>3+</sup> after photodoping Cr<sup>3+</sup>:SrTiO<sub>3</sub> NCs. This weaker cross-relaxation results from the larger difference in Landé <i>g</i> factors that results in a larger energy mismatch between the Mn<sup>2+</sup> and Ti<sup>3+</sup> EPR transitions in an applied magnetic field.","PeriodicalId":61,"journal":{"name":"The Journal of Physical Chemistry C","volume":"195 1","pages":""},"PeriodicalIF":4.126,"publicationDate":"2025-10-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145306261","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
First-Principles Prediction of Two-Dimensional Be Allotropes and Alkaline-Earth Analogues (Mg, Ca, Sr, and Ba): from Hexagonal 2D Beryllenes to IIA Xenes 二维Be同素异形体和碱土类似物(Mg, Ca, Sr, Ba)的第一性原理预测:从六方二维beryllene到IIA Xenes
IF 4.126 3区 化学
The Journal of Physical Chemistry C Pub Date : 2025-10-17 DOI: 10.1021/acs.jpcc.5c06483
Heng Zhang, Frédéric Guégan, Sylvain Pitié, Busheng Wang, Congxin Xia, Gilles Frapper
{"title":"First-Principles Prediction of Two-Dimensional Be Allotropes and Alkaline-Earth Analogues (Mg, Ca, Sr, and Ba): from Hexagonal 2D Beryllenes to IIA Xenes","authors":"Heng Zhang, Frédéric Guégan, Sylvain Pitié, Busheng Wang, Congxin Xia, Gilles Frapper","doi":"10.1021/acs.jpcc.5c06483","DOIUrl":"https://doi.org/10.1021/acs.jpcc.5c06483","url":null,"abstract":"The chemical space of two-dimensional (2D) elemental beryllium (beryllene) was systematically explored via an <i>ab initio</i> evolutionary algorithm, revealing a rich polymorphism. We identified eight distinct allotropes (α: <i>P</i>6/<i>mmm</i>, <i>Z</i> = 1; β: <i>P</i>3̅<i>m</i>1, <i>Z</i> = 2; γ: <i>P</i>6̅<i>m</i>2, <i>Z</i> = 3; δ: <i>P</i>3̅<i>m</i>1, <i>Z</i> = 3; ε: <i>P</i>2/<i>m</i>, <i>Z</i> = 8; ζ: <i>Pmma</i>, <i>Z</i> = 4; η: <i>P</i>4/<i>mmm</i>, <i>Z</i> = 3; θ: <i>P</i>2/<i>m</i>, <i>Z</i> = 5) exhibiting excellent thermodynamic, mechanical, dynamical, and thermal stability. The ε-, ζ-, η-, and θ-beryllene phases are newly predicted. Analysis of the electron localization function at Be<sub>3</sub> centers in the β and γ phases proves to be consistent with 3-center-2-electron bonding rather than electride character. Additionally, thirty-two stable bulk-derived 2D slabs were identified, with the (001) slabs demonstrating superior experimental feasibility due to their low formation enthalpies (0.069–0.799 eV/atom) and cleavage energies (0.089–0.113 eV/Å<sup>2</sup>). Extending these eight beryllene allotropes to other Group IIA metals yielded 16 new 2D Xenes (magnesene, calcene, strontene, barene) within the γ, δ, ε, and ζ prototypes. This work underscores the polymorphism of 2D Group IIA metals and provides critical theoretical insights into their synthesis.","PeriodicalId":61,"journal":{"name":"The Journal of Physical Chemistry C","volume":"47 1","pages":""},"PeriodicalIF":4.126,"publicationDate":"2025-10-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145306269","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
A Combined Theoretical and Experimental Investigation on an Fe-Doped Bi2Se3 Topological Insulator 掺铁Bi2Se3拓扑绝缘体的理论与实验结合研究
IF 4.126 3区 化学
The Journal of Physical Chemistry C Pub Date : 2025-10-17 DOI: 10.1021/acs.jpcc.5c03940
Ravi Kumar, D. S. Sisodiya, Kritika Vijay, Soma Banik, Shashwati Sen, P. D. Babu, Dibyendu Bhattacharyya
{"title":"A Combined Theoretical and Experimental Investigation on an Fe-Doped Bi2Se3 Topological Insulator","authors":"Ravi Kumar, D. S. Sisodiya, Kritika Vijay, Soma Banik, Shashwati Sen, P. D. Babu, Dibyendu Bhattacharyya","doi":"10.1021/acs.jpcc.5c03940","DOIUrl":"https://doi.org/10.1021/acs.jpcc.5c03940","url":null,"abstract":"Research on magnetic ion doping in topological insulators (TIs) such as Bi<sub>2</sub>Se<sub>3</sub> is rapidly advancing due to its technological potential and relevance to fundamental physics. In this study, a detailed investigation has been carried out on an Fe-doped Bi<sub>2</sub>Se<sub>3</sub> system through ab initio density functional theory (DFT) calculation and X-ray absorption spectroscopy (XAS) and angle-resolved photoelectron spectroscopy (ARPES) measurements on Fe-doped Bi<sub>2</sub>Se<sub>3</sub> single crystals. Formation energy calculations indicate that Fe preferentially occupies interstitial sites in the van der Waals gap, a finding supported by the XAS and ARPES measurements. The simulated electronic band structure reveals that interstitial Fe doping preserves the bandgap of pristine Bi<sub>2</sub>Se<sub>3</sub>, while substitutional doping at Bi sites reduces it. The presence of Se vacancies in the system, as obtained from DFT simulations, has also been corroborated by XAS measurements. Thus, the above combined theoretical and experimental investigations have offered significant insight into a transition metal-doped TI system, which is important for both technological applications and exploration of exotic fundamental physical phenomena.","PeriodicalId":61,"journal":{"name":"The Journal of Physical Chemistry C","volume":"550 1","pages":""},"PeriodicalIF":4.126,"publicationDate":"2025-10-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145306260","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
From Chaos to Control: Advancing Laser-Based Nanomaterial Synthesis through Mechanisms, Materials, and Applications 从混沌到控制:通过机制、材料和应用推进激光纳米材料合成
IF 3.2 3区 化学
The Journal of Physical Chemistry C Pub Date : 2025-10-16 DOI: 10.1021/acs.jpcc.5c06365
Anna R. Ziefuss, , , Stephan Barcikowski, , and , Katharine Moore Tibbetts*, 
{"title":"From Chaos to Control: Advancing Laser-Based Nanomaterial Synthesis through Mechanisms, Materials, and Applications","authors":"Anna R. Ziefuss,&nbsp;, ,&nbsp;Stephan Barcikowski,&nbsp;, and ,&nbsp;Katharine Moore Tibbetts*,&nbsp;","doi":"10.1021/acs.jpcc.5c06365","DOIUrl":"10.1021/acs.jpcc.5c06365","url":null,"abstract":"","PeriodicalId":61,"journal":{"name":"The Journal of Physical Chemistry C","volume":"129 41","pages":"18377–18379"},"PeriodicalIF":3.2,"publicationDate":"2025-10-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145295929","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
Selective Observation of Edge-Specific Electronic States and Chemical Reactivity of Laser-Cut MoS2 Surfaces 激光切割二硫化钼表面边缘特异电子态和化学反应性的选择性观察
IF 4.126 3区 化学
The Journal of Physical Chemistry C Pub Date : 2025-10-16 DOI: 10.1021/acs.jpcc.5c04876
Fumihiko Ozaki, Shuntaro Tani, Shunsuke Tanaka, YoungHyun Choi, Kozo Mukai, Wataru Osada, Masafumi Horio, Takanori Koitaya, Susumu Yamamoto, Iwao Matsuda, Taisuke Ozaki, Mitsuaki Kawamura, Masahiro Fukuda, Yohei Kobayashi, Jun Yoshinobu
{"title":"Selective Observation of Edge-Specific Electronic States and Chemical Reactivity of Laser-Cut MoS2 Surfaces","authors":"Fumihiko Ozaki, Shuntaro Tani, Shunsuke Tanaka, YoungHyun Choi, Kozo Mukai, Wataru Osada, Masafumi Horio, Takanori Koitaya, Susumu Yamamoto, Iwao Matsuda, Taisuke Ozaki, Mitsuaki Kawamura, Masahiro Fukuda, Yohei Kobayashi, Jun Yoshinobu","doi":"10.1021/acs.jpcc.5c04876","DOIUrl":"https://doi.org/10.1021/acs.jpcc.5c04876","url":null,"abstract":"The edge sites of molybdenum disulfide (MoS<sub>2</sub>) are recognized as active sites for various catalytic reactions. However, selective spectroscopic investigation of edge-specific electronic states and surface reactions has been challenging due to the difficulty in preparing edge surfaces with sufficiently large and well-defined areas. In this study, we report a novel method for fabricating MoS<sub>2</sub> edge surfaces by the ultrashort laser pulse cutting of bulk crystals. This approach enables selective spectroscopic characterization of the edge surface via microscopic X-ray photoelectron spectroscopy (XPS) under ultrahigh-vacuum and ambient-pressure (AP) conditions. Valence band photoelectron spectra show a density of states at the Fermi level only on the edge surface. van der Waals density functional theory calculations indicate that the zigzag-structured edge surfaces exhibit metallic properties regardless of sulfur defects. Moreover, the Mo 3d XPS spectra of the edge surface reveal components corresponding to coordinatively unsaturated Mo atoms. Using AP-XPS under water vapor, we demonstrate that water molecules dissociate on the edge surface at room temperature, where the unsaturated Mo atoms serve as the active sites for water dissociation. The present edge preparation method offers a versatile platform for studying the intrinsic physical and chemical properties of edge surfaces of van der Waals-layered materials.","PeriodicalId":61,"journal":{"name":"The Journal of Physical Chemistry C","volume":"9 1","pages":""},"PeriodicalIF":4.126,"publicationDate":"2025-10-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145295540","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
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