The Journal of Physical Chemistry C最新文献

{"title":"How Surface Vacancies Alter Electrocatalytic CO2 Reduction\u0000Pathways on Cu(111): Insights from Embedded Correlated\u0000Wavefunction Theory","authors":"Vidushi Sharma,John Mark P. Martirez,Emily A. Carter","doi":"10.1021/acs.jpcc.6c03598","DOIUrl":"https://doi.org/10.1021/acs.jpcc.6c03598","url":null,"abstract":"Abstract Point defects modify the local coordination environment of crystalline surfaces, creating distinct morphological features accessible to reaction intermediates during catalysis. Here we investigate how surface vacancies on a Cu(111) electrode influence the thermodynamics of primary electrochemical CO2 reduction intermediates and further alter the kinetics of CO hydrogenation. Using a density functional embedding framework, we combine a higher-accuracy embedded correlated wavefunction theory (ECW) treatment of the active region with a density functional theory (DFT) description of the extended electrode. ECW predicts a vacancy-induced relative stabilization of primary intermediates, especially CO and CHO (formyl), next to the defect, while COH (hydroxymethylidyne) remains largely unaffected relative to pristine (defect-free) Cu(111). Based on earlier ECW findings favoring proton-coupled electron transfer (PCET) mechanisms, here we study competing PCET electrochemical CO reduction pathways to CHO and COH, first at the DFT level, followed by ECW refinement. While DFT predicts both pathways to be kinetically accessible with a slight preference for COH formation, ECW systematically increases activation barriers while maintaining a lower barrier along the COH pathway. At experimental onset potentials for hydrocarbon production on Cu(111) (−0.9 V vs RHE), ECW predicts exergonic CHO formation but with a substantial activation barrier, whereas COH formation remains endergonic but kinetically much more accessible. Our results indicate that, under typical operating conditions, defect-engineered Cu(111) surfaces with vacancies will exhibit kinetic selectivity toward the COH pathway – like Cu(100) but in contrast to pristine Cu(111), where the latter has an equal propensity for both pathways at the experimental onset potential of −0.9 V vs RHE.","PeriodicalId":61,"journal":{"name":"The Journal of Physical Chemistry C","volume":"41 1","pages":""},"PeriodicalIF":4.126,"publicationDate":"2026-10-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149209294","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":"X-ray-Excited\u0000Radioluminescence, Thermoluminescence,\u0000and Tunnel Recombination Processes of Sc3+ Centers in LuAG:Sc\u0000Crystal Scintillators","authors":"Kuanyshbek Shunkeyev,Shynar Sagimbayeva,Adelya Kenzhebayeva,Tetiana Zorenko,Sandra Witkiewicz-Lukaszek,Sergiy Nizhankovskiy,Yuriy Zorenko","doi":"10.1021/acs.jpcc.6c05558","DOIUrl":"https://doi.org/10.1021/acs.jpcc.6c05558","url":null,"abstract":"Abstract Single crystals of Lu3Al5O12 (LuAG) doped with 1 at. % Sc3+ were investigated to clarify the role of Sc3+ centers in radioluminescence (RL), thermoluminescence (TSL), and tunnel luminescence (TL) processes. LuAG:Sc (1%) crystals were grown by the Horizontal Direct Crystallization method in a reducing CO/CO2 atmosphere and compared with an undoped LuAG counterpart prepared under the same conditions. X-ray-excited RL spectra were measured in the temperature range of 80–400 K. Trap-related phenomena were studied by TSL spectroscopy and glow-curve analysis after X-ray irradiation at 80 K, as well as by measurements of TL following X-ray switch-off at 80 K. Sc3+ doping introduces intense UV emission associated with Sc3+ centers occupying dodecahedral (ScLu) and octahedral (ScAl) sites, while their interaction with LuAl antisite defects and oxygen vacancies VO modifies the radiative and trapping processes. LuAl antisite defects and their associations with oxygen vacancies, as well as Sc3+ dopants, also lead to the formation of efficient trapping centers responsible for pronounced TSL and TL signals in both LuAG and LuAG:Sc (1%) crystals. Correlation of the XRL, TSL, and TL spectra indicates that Sc3+ centers participate in both prompt and delayed recombination, while the different spectral contributions indicate the involvement of distinct or partially overlapping trapping and recombination pathways. The obtained results provide insight into charge-trapping and recombination processes in LuAG-based crystal scintillators doped with isoelectronic impurities.","PeriodicalId":61,"journal":{"name":"The Journal of Physical Chemistry C","volume":"63 1","pages":""},"PeriodicalIF":4.126,"publicationDate":"2026-10-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149209287","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":"Development of\u0000a Separation-Factor-Constrained Genetic-Algorithm\u0000Kinetic Analysis for Isotopic Hydrogen Evolution Reactions","authors":"Hiro Minamimoto,Shunsuke Utsumi,Minoru Mizuhata","doi":"10.1021/acs.jpcc.6c04393","DOIUrl":"https://doi.org/10.1021/acs.jpcc.6c04393","url":null,"abstract":"Abstract The isotopic evolution of hydrogen/deuterium in mixed H2O/D2O electrolytes provides mechanistic insights that cannot be obtained from conventional current–potential analysis alone. In this study, we present a constrained kinetic analysis framework for the isotopic hydrogen evolution reaction, integrating an isotopically extended Volmer–Heyrovsky–Tafel model with a genetic algorithm-based parameter estimation approach. This methodology allows us to fitting the electrochemical current response while imposing experimentally determined isotopic selectivity, acquired through electrochemical mass spectrometry, as an additional physical constraint. We evaluated this framework using electrochemical data from Au, Pt, and Ni–Mo electrodes in electrolytes with different D2O ratios. The fitted kinetic parameters aligned with the anticipated isotope-effect trend, indicating that pathways involving H were kinetically favored over those involving HDO or D2O. Significantly, the imposed selectivity constraint affected the fitted parameters in a metal-dependent manner, particularly influencing those parameters related to product-forming isotopic branching. This finding suggests that isotopic selectivity predominantly constrains the branching kinetics that determine the distribution among H2, HD, and D2. Additionally, a comparison of parameter-free penalty and violation-constraint-handling methods indicated that violation-constraint handling yields more kinetically plausible parameter sets when isotopic selectivity is treated as a fundamental constraint. These results establish aseparation factor-constrained kinetic fitting as a practical strategy for resolving product-forming branching kinetics in multistep electrocatalytic HER, providing mechanistic information inaccessible from conventional current–potential analyses.","PeriodicalId":61,"journal":{"name":"The Journal of Physical Chemistry C","volume":"14 1","pages":""},"PeriodicalIF":4.126,"publicationDate":"2026-10-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149209290","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":"Epitaxial and Near-Amorphous\u0000CoSn2 Thin\u0000Films: Crystallinity-Controlled Li Storage","authors":"Michael Rohde,Xiaodong Lin,Gaohang He,Alessandra Canetta,Clement Merckling,Francisco Molina-Lopez,Alexandru Vlad,Pascal Gehring","doi":"10.1021/acs.jpcc.6c06703","DOIUrl":"https://doi.org/10.1021/acs.jpcc.6c06703","url":null,"abstract":"Abstract Control over microstructure can strongly influence Li storage in alloy-forming anodes, yet isolating structural effects from compositional changes remains challenging. Here, we tailor the crystallinity of ultrathin intermetallic CoSn2 films to compare structure and electrochemical response within a well-defined thin-film model system. Phase-pure epitaxial CoSn2 layers grown by molecular beam epitaxy are contrasted with chemically comparable, near-amorphous nanocrystalline CoSn2 films that retain CoSn2-like local bonding but lack long-range crystalline order. Structural characterization (RHEED, AFM, XRD, TEM, Raman spectroscopy, XRR, and RBS) confirms pronounced differences in long-range order and morphology, while also revealing slight Sn enrichment and native surface oxidation. The near-amorphous film exhibits enhanced mass- and volume-normalized capacity and exceptional cycling stability (>99.99% retention per cycle). These observations are consistent with a significant contribution from grain-boundary- and microstructure-associated interfacial Li storage, although contributions from native Sn/SnOx-related interfaces cannot be fully excluded. More broadly, this work highlights how controlled crystallinity and interface density can govern electrochemical behavior in intermetallic Sn-based systems.","PeriodicalId":61,"journal":{"name":"The Journal of Physical Chemistry C","volume":"127 1","pages":""},"PeriodicalIF":4.126,"publicationDate":"2026-10-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149209297","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":"Ab Initio Study of Thermoelectric Properties in Layered BaFMgBi with Topological Phonons","authors":"Arka Bhowmick,Subhajit Sau,V. Kanchana","doi":"10.1021/acs.jpcc.6c02679","DOIUrl":"https://doi.org/10.1021/acs.jpcc.6c02679","url":null,"abstract":"Layered materials, often realized as mixed-anion compounds, consist of anions coordinated by one or more cations to form periodically stacked structural units or building blocks. The present work investigates the electronic structure and the thermal and electronic transport properties of LaOAgS-type layered BaFMgBi using density functional theory. Weak interlayer coupling between the Ba2F2 and Mg2Bi2 layers hinders phonon transport across the layers, leading to reduced thermal conductivity along the out-of-plane direction. Three-phonon calculations estimate the ultralow lattice thermal conductivity (κl) of 1.05 (0.72) W/mK along the a (c) axis at a temperature of 900 K. In the case of BaFMgBi, the inclusion of spin–orbit coupling (SOC) significantly modifies the thermoelectric transport properties, reversing the carrier-type trend: while p-type (1.6) doping showed a higher thermoelectric figure of merit (ZT) than n-type (0.7) doping without SOC, the SOC-inclusive calculations predict a higher maximum ZT for n-type doping (0.7) than for p-type doping (0.48) at 900 K. At high temperatures (900 K) and low carrier concentrations, the p-type material shows bipolar effect, leading to a reduction in the overall Seebeck coefficient. Phonon dispersion calculations reveal nontrivial topological features, including nodal surfaces and nodal lines in specific modes. These features may introduce additional scattering channels in three-phonon processes, reducing the phonon mean free path and consequently lowering the lattice thermal conductivity.","PeriodicalId":61,"journal":{"name":"The Journal of Physical Chemistry C","volume":"15 1","pages":""},"PeriodicalIF":4.126,"publicationDate":"2026-10-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149152184","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":"In Vacuo X-ray\u0000Photoelectron Spectroscopy Insights\u0000into the Chemical Selectivity of MgO ALD","authors":"Zhiwei Zhang,Matthias. M. Minjauw,Jin Li,Aditya Chalishazar,Davy Deduytsche,Matthias Filez,Christophe Detavernier,Jolien Dendooven","doi":"10.1021/acs.jpcc.6c04814","DOIUrl":"https://doi.org/10.1021/acs.jpcc.6c04814","url":null,"abstract":"Abstract Area-selective atomic layer deposition (AS-ALD) holds great promise for many applications, such as microelectronics and catalysis, due to its capability to achieve precise material deposition on targeted regions while leaving others uncoated. However, direct observation of the surface chemistry during selective deposition, a critical aspect of AS-ALD, remains limited. In this work, we utilize an integrated X-ray photoelectron spectroscopy (XPS)-ALD system, enabling in vacuo XPS measurements after each half or full ALD cycle to monitor elemental and chemical state evolution. Both homogeneous metal and oxide films (i.e., Ni, SiO2 and Al2O3) and heterogeneous samples consisting of metal nanoparticles on oxide supports (i.e., Ni/SiO2 and Ni/Al2O3) are employed as substrates to investigate the inherent chemical selectivity of MgO ALD from Mg(EtCp)2 and H2O at different deposition temperatures in the range of 100 to 250 °C. These MgO/Ni materials are particularly relevant for CO2 conversion catalysis. In vacuo XPS confirms the thermal reduction of native Ni oxide in high vacuum prior to MgO deposition, with supported Ni nanoparticles requiring higher temperatures than blanket Ni films. Monitoring the growth of MgO with in situ spectroscopic ellipsometry reveals differences in nucleation behavior on homogeneous blanket Ni, SiO2 and Al2O3 films during the initial ALD cycles. The inhibition of MgO ALD growth on Ni and Al2O3 at 100 °C is attributed to the presence of adventitious carbon species on the substrate surfaces, as confirmed with in vacuo XPS. However, the chemical selectivity observed on blanket SiO2 films is not fully replicated on heterogeneous Ni/SiO2 samples, underscoring the complexity of inherent AS-ALD on nanostructured substrates. Overall, this study demonstrates an effective approach for characterizing surface chemistry during (AS-)ALD and provides critical insights into the mechanisms governing inherently selective MgO deposition.","PeriodicalId":61,"journal":{"name":"The Journal of Physical Chemistry C","volume":"14 1","pages":""},"PeriodicalIF":4.126,"publicationDate":"2026-10-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149209298","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":"Employing “FAST Water” to Accelerate Self-Assembly","authors":"Sayantan Maity,Sundaram Balasubramanian","doi":"10.1021/acs.jpcc.6c04508","DOIUrl":"https://doi.org/10.1021/acs.jpcc.6c04508","url":null,"abstract":"Molecular dynamics (MD) simulations are a powerful tool for elucidating the molecular mechanisms of supramolecular self-assembly, but the long time scales of aggregation often make all-atom simulations computationally challenging. Here, we evaluate the recently developed TIP3P-FAST water model as a simple strategy to accelerate self-assembly simulations in an aqueous solution. TIP3P-FAST employs mass repartitioning and rescaling within a water molecule, increasing the molecular mobility without altering the underlying potential energy surface. We investigate three representative self-assembling systems with distinct aggregation mechanisms and resulting morphologies: l-phenylalanine tripeptide (FFF), methyl-substituted ureido-pyrimidinone (UPy), and sodium dodecyl sulfate (SDS). Simulations of isolated solutes reveal an around 2.5-fold increase in diffusion coefficients in TIP3P-FAST water compared to conventional TIP3P water, while solvent-accessible surface areas, radial distribution functions, hydrogen-bond numbers, and interaction energies remain unchanged. Self-assembly simulations initiated from dispersed monomers show markedly accelerated aggregation kinetics in FAST water, as evidenced by a faster decrease in solvent-accessible surface area and the number of clusters. For UPy, enhanced dynamics facilitate more efficient structural reorganization, yielding assemblies with characteristics comparable to or even more ordered than those obtained in TIP3P water at the same interval. These results demonstrate that TIP3P-FAST substantially reduces the computational cost of atomistic self-assembly simulations while preserving the equilibrium structural and thermodynamic properties, providing a practical route for studying complex supramolecular systems.","PeriodicalId":61,"journal":{"name":"The Journal of Physical Chemistry C","volume":"9 1","pages":""},"PeriodicalIF":4.126,"publicationDate":"2026-10-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149152187","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":"Probing Lithium Metal Microstructures with Dynamic Nuclear Polarization from Lithium Metal","authors":"Marie Juramy,Teresa Insinna,Santiago A. Maldonado-Ochoa,Zora Poujol,Gabriela Horwitz,Clare P. Grey","doi":"10.1021/acs.jpcc.6c02985","DOIUrl":"https://doi.org/10.1021/acs.jpcc.6c02985","url":null,"abstract":"Lithium metal batteries (LMBs) show strong potential for next-generation energy storage, because of their high theoretical energy density. However, their practical deployment is limited by microstructure and dendrite formation, which raises serious safety and efficiency concerns. A key factor influencing dendrite growth is the passivating film, or solid electrolyte interphase (SEI), that forms at the lithium metal surface. Gaining insight into the SEI is essential for controlling dendrite formation, yet this remains challenging due to its complex composition and disorder. Lithium metal endogenous Dynamic Nuclear Polarization (DNP) offers opportunities to probe the SEI with enhanced sensitivity. In this work, we investigate how dendrite morphology influences both DNP enhancement and polarization transfer mechanisms. We develop a protocol to produce lithium dendrites with controlled morphologies on copper electrodes, and find that DNP efficiency is strongly affected by dendrite morphology and the substate they grow on, primarily through variations in the electron spin relaxation times. For Li dendrites grown on a copper substrate, extremely short relaxation times are seen for some morphologies, which we suggest is due largely to the Cu impurities present at the Li/SEI interface since the effect is more pronounced for the thin dendrites, where electrons travel for shorter distances before encountering a surface impurity. The enhancements also depend on the frequency of the applied microwave radio frequency (rf) irradiation, and the extent of rf penetration into the lithium microstructures. Finally, we explore polarization transfer from lithium metal to surrounding salt species in the SEI, providing insight into the underlying mechanisms.","PeriodicalId":61,"journal":{"name":"The Journal of Physical Chemistry C","volume":"53 1","pages":""},"PeriodicalIF":4.126,"publicationDate":"2026-10-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149152183","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":"Atomistic Origin\u0000of the High Supercooling of Erythritol\u0000for Seasonal Thermal Energy Storage: Decoupling Thermodynamic and\u0000Kinetic Barriers for Crystallization","authors":"Yang-Yan Lai,Li-Wu Fan","doi":"10.1021/acs.jpcc.6c04656","DOIUrl":"https://doi.org/10.1021/acs.jpcc.6c04656","url":null,"abstract":"Abstract Crystallization from supercooled liquids is a scientific challenge across diverse disciplines. For seasonal thermal energy storage (TES), erythritol is a promising phase change material (PCM) due to its high natural degree of supercooling. However, successfully suppressing its spontaneous crystallization under extreme climates requires a fundamental understanding of the underlying nucleation and crystal growth mechanisms of such PCMs. Here, the thermodynamic and kinetic barriers governing the supercooled state of erythritol are systematically decoupled at the atomic scale. It is revealed that the suppression of crystallization relies on a highly synergistic “dual-locking” mechanism, characterized by a decoupling gap of ∼70 K between the maximum crystal growth rate and the maximum steady-state nucleation rate. Specifically, at low degrees of supercooling, spontaneous nucleation is thermodynamically suppressed by a massive solid–liquid interfacial entropy penalty, which induces an insurmountable critical nucleation barrier. Liquid molecules must sacrifice substantial conformational degrees of freedom to match the crystal lattice, quantified by a significant conformational entropy gap of approximately 9–10 J/(mol·K). In contrast, at high degrees of supercooling, while the critical nucleation barrier sharply diminishes to theoretically facilitate nucleation, the stabilization transitions to an extreme kinetic lock. It is demonstrated that interconnected cooperative hydrogen bond networks induce severe global dynamical arrest. This mechanism exponentially stretches the structural relaxation time to the microsecond time scale, essentially paralyzing molecular diffusion and plummeting crystal growth rate by orders of magnitude. This decoupled microscopic insight provides a targeted theoretical foundation for the rational design of PCMs with ultrahigh supercooling for future long-duration TES applications.","PeriodicalId":61,"journal":{"name":"The Journal of Physical Chemistry C","volume":"10 1","pages":""},"PeriodicalIF":4.126,"publicationDate":"2026-10-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149209318","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":"Water Adsorption on SiO2 Surfaces Functionalized with −OH, −NH2, and −F Groups by Plasma Treatments","authors":"Sho Nagai,Nobuya Mineyuki,Ryosuke Tobinaga,Yasuo Hayashi,Hiroharu Yui","doi":"10.1021/acs.jpcc.6c03515","DOIUrl":"https://doi.org/10.1021/acs.jpcc.6c03515","url":null,"abstract":"Understanding water adsorption on SiO2 surfaces is crucial for controlling the electrostatic resistivity of glass surfaces and suppressing their electrostatic discharge. In the present study, we investigated the water adsorption behavior of SiO2 surfaces processed using H2O, NH3, and CF4 plasmas. SiO2 surfaces treated with NH3 plasma exhibited the highest water adsorption, followed by the H2O and CF4 plasma-treated surfaces. Since no correlation was observed between the functional group density and the amount of adsorbed water after various plasma treatments, the observed variation in water adsorption can be mainly attributed to the types of functional groups. X-ray photoelectron spectroscopy revealed that the NH3 and CF4 plasma treatments partially replaced surface Si–OH groups with Si–NH2 and Si–F groups, respectively. Density functional theory calculations demonstrated that the partial replacement of Si–OH groups by Si–NH2 groups enhanced the bond polarity of the coexisting Si–OH groups. Water adsorption energy analysis revealed that water molecules were most stable when interacting with both Si–NH2 and Si–OH groups, whereas they were least stable when interacting with both Si–F and Si–OH groups. Finally, we demonstrated that the resistivity of SiO2 glass can be controlled through functional group modification.","PeriodicalId":61,"journal":{"name":"The Journal of Physical Chemistry C","volume":"29 1","pages":""},"PeriodicalIF":4.126,"publicationDate":"2026-10-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149152189","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}