Surface SciencePub Date : 2025-01-31DOI: 10.1016/j.susc.2025.122710
Anran Zhong , Yuhao Qiu , Huimin Hu , Jin-Ho Choi
{"title":"Doped bilayer graphene for enhanced sodium-ion battery performance: a first-principles investigation","authors":"Anran Zhong , Yuhao Qiu , Huimin Hu , Jin-Ho Choi","doi":"10.1016/j.susc.2025.122710","DOIUrl":"10.1016/j.susc.2025.122710","url":null,"abstract":"<div><div>Expanding the interlayer spacing of graphene layers has emerged as an effective strategy to enhance sodiation behavior in sodium-ion batteries. However, the optimal interlayer spacing that facilitates sodiation and maximizes electrochemical storage performance remain incompletely understood. In this study, we utilized first-principles density functional theory calculations to explore possible doping strategies aimed at modulating the interlayer spacing of bilayer graphene (BLG) to optimize its sodiation behavior. We investigated single-atom- and co-doping of BLG with various non-metal, transition metal, and metal elements. Most dopants resulted in significantly increased interlayer spacings of BLG, potentially enhancing sodiation capacity. Notably, among the systems considered, Zn–Ge co-doped BLG exhibited the highest theoretical capacity of 828 mAhg<sup>–1</sup>, surpassing the value of pristine BLG (124 mAhg<sup>–1</sup>). Moreover, Zn–Ge doped BLG showed a relatively low energy barrier (0.25 eV) against Na diffusion, which is desirable for facilitating rapid charge and discharge processes. These findings have implications for the design of high-performance graphene-based anode materials for sodium-ion batteries.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"755 ","pages":"Article 122710"},"PeriodicalIF":2.1,"publicationDate":"2025-01-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143128934","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Surface SciencePub Date : 2025-01-25DOI: 10.1016/j.susc.2025.122700
C. Fwalo , A. Kochaev , R.E. Mapasha
{"title":"Understanding diffusion behavior of multiple Li and Na-ions on a β12-borophene electrode: A first-principles study","authors":"C. Fwalo , A. Kochaev , R.E. Mapasha","doi":"10.1016/j.susc.2025.122700","DOIUrl":"10.1016/j.susc.2025.122700","url":null,"abstract":"<div><div>An increasing emphasis on 2D materials such as <span><math><msub><mrow><mi>β</mi></mrow><mrow><mn>12</mn></mrow></msub></math></span>-borophene has emerged in the pursuit of enhancing lithium and sodium-ion batteries, owing to their exceptional structural and electronic properties including low diffusion energy barriers. Although most of the results on diffusion mechanisms have been reported, they are largely limited to infinitely dilute concentrations. In this study, we used density functional theory to investigate the electronic properties of <span><math><msub><mrow><mi>β</mi></mrow><mrow><mn>12</mn></mrow></msub></math></span>-borophene adsorbed with high concentration of ions and determined its use as an electrode in lithium and sodium-ion batteries. Our systematic exploration involved the investigation of adsorption energies and diffusion mechanisms for single ions, vacancy, and knock-off at multiple ion levels. The findings indicate that <span><math><msub><mrow><mi>β</mi></mrow><mrow><mn>12</mn></mrow></msub></math></span>-borophene exhibits spontaneous adsorption energies towards Li and Na ions of -2.56 and -2.70 eV, respectively. Additionally, low open circuit voltages of 0.21 V for Li and 0.91 V for Na were obtained, suggesting that the formation of dendrites can be suppressed. At a high concentration of 24 ions, the storage capacity was calculated to be 1487.68 mAh/g for both Li and Na, surpassing that of commercial graphite electrodes and other 2D materials. We also observed charge transfer from the adsorbates to the substrate, with charge distributions primarily located between the first layers of ions and the substrate, indicating a significant concentration of electrons being transferred towards the substrate. We also investigated the energy barriers associated with diffusing vacancies (Li = 0.55 eV, Na = 0.22 eV) and knock-off mechanisms (Li = 0.56 eV, Na = 0.7 eV) at a high concentration of adsorbed ions and on a supercell that was twice the size of some previous studies. These results revealed varying energy barriers due to the presence of multiple ions, with the knock-off mechanism exhibiting the highest energy barrier. The increased energy barriers due to high concentration of ions is attributed to the repulsive forces between the ions. Furthermore, despite the adsorption of multiple Li and Na ions, <span><math><msub><mrow><mi>β</mi></mrow><mrow><mn>12</mn></mrow></msub></math></span>-borophene maintained its metallic properties, signifying its potential for use in battery operation cycles. Lastly, high structural stability at 300 K confirmed the viability of <span><math><msub><mrow><mi>β</mi></mrow><mrow><mn>12</mn></mrow></msub></math></span>-borophene for normal battery operations. Altogether, these properties underscore the potential of <span><math><msub><mrow><mi>β</mi></mrow><mrow><mn>12</mn></mrow></msub></math></span>-borophene as an effective electrode material for lithium and sodium-ion batteries.</div></div","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"755 ","pages":"Article 122700"},"PeriodicalIF":2.1,"publicationDate":"2025-01-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143093380","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Surface SciencePub Date : 2025-01-23DOI: 10.1016/j.susc.2025.122702
Ming Meng , JiaLi Zhang , Yi Song , Jian Li , Yanling Hao , Yun Shan
{"title":"Semi-metallic reconfiguration induced by asymmetrically interatomic-interactions accelerate electrochemical nitrate reduction","authors":"Ming Meng , JiaLi Zhang , Yi Song , Jian Li , Yanling Hao , Yun Shan","doi":"10.1016/j.susc.2025.122702","DOIUrl":"10.1016/j.susc.2025.122702","url":null,"abstract":"<div><div>Effective conversion from nitrate to ammonia using an electrochemical method is attracting much attention, but which has to face the difficulty of lower conversion performance and unavoidable competing reaction. Herein, we develop an intriguing surface engineering strategy to reorganize orderly the electronic structures of catalysts, in which the superficial Cu sites can be asymmetrically hybridized with internal Fe atoms through an indirect orbital interaction, finally leading to a semi-metallic characteristic to optimize the adsorption or dissociation process of nitrates. The comprehensive calculations confirm that the potential barriers at the rate-limiting steps can be effectively decreased due to their appropriate bonding interaction with reactants. More importantly, the competing hydrogen evolution reaction is also suppressed. This work suggests a feasible strategy to accelerate nitrate reduction by particular catalyst surface engineering.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"755 ","pages":"Article 122702"},"PeriodicalIF":2.1,"publicationDate":"2025-01-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143128933","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Surface SciencePub Date : 2025-01-18DOI: 10.1016/j.susc.2025.122699
Joseph C. Loiselet, Mollie M. Corbett, James T. Whitted, Erin D. Schell, Ashleigh E. Baber
{"title":"Ethanol dehydrogenation and autocatalytic dehydration on oxidized Cu(111)","authors":"Joseph C. Loiselet, Mollie M. Corbett, James T. Whitted, Erin D. Schell, Ashleigh E. Baber","doi":"10.1016/j.susc.2025.122699","DOIUrl":"10.1016/j.susc.2025.122699","url":null,"abstract":"<div><div>Exploring the formation of valuable chemical feedstocks from renewable sources is critical for decreasing global dependence on fossil fuels. The decomposition of ethanol forms acetaldehyde, a solvent and precursor for dyes, pesticides, pharmaceuticals and more; ethylene, which is crucial for the plastics industry; and clean hydrogen, a necessity for all hydrogenation reactions. While it is well known that Cu(111) and oxidized Cu(111) catalyze the dehydrogenation of small primary alcohols to form aldehydes, dehydration products to form alkenes are less discussed. An in depth study of the reactivity of ethanol on O/Cu(111) shows dehydrogenation, dehydration, and combustion products using temperature programmed reaction spectroscopy (TPRS). The presence of oxygen on O/Cu(111) resulted predominantly in acetaldehyde formation via the dehydrogenation pathway, with lesser amounts of ethylene via dehydration, as well as combustion products. Successive TPRS experiments resulted in decreased yields of all products due to the consumption of surface oxygen via water formation <200 K. Isotopic studies of ethanol–OD indicate the role of the hydroxyl hydrogen in water formation from O<sub>ads</sub> compared to water that desorbs during dehydration, as well as hydrogen formation via the dehydrogenation pathway. The dehydration pathway is proposed to occur via autocatalytic production of O<sub>ads</sub> during the ethoxy transformation to ethylene, furthering the reaction to form ethylene and CO<sub>2</sub>.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"755 ","pages":"Article 122699"},"PeriodicalIF":2.1,"publicationDate":"2025-01-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143093381","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Surface SciencePub Date : 2025-01-16DOI: 10.1016/j.susc.2025.122698
Shupei Yin , Siya Deng , Chengyan Li , Yang Yue , Guangren Qian , Jia Zhang
{"title":"Regulating the redox of a bimetallic catalyst for synchronous enhancement of acrylonitrile conversion and N2 selectivity","authors":"Shupei Yin , Siya Deng , Chengyan Li , Yang Yue , Guangren Qian , Jia Zhang","doi":"10.1016/j.susc.2025.122698","DOIUrl":"10.1016/j.susc.2025.122698","url":null,"abstract":"<div><div>A key problem of the catalytic oxidisation of nitrogen-containing volatile organic compounds (NVOCs) is to regulate the redox property of the catalyst. A too low oxidability results in low conversion; however, a too high oxidability produces undesired by-products such as N<sub>2</sub>O and NO<sub>x</sub>. In this study, Ce, Cu, Mn and V were loaded on TiO<sub>2</sub> and applied in the catalytic oxidisation of acrylonitrile. Results revealed that Ce-doped TiO<sub>2</sub> simultaneously showed better conversion (99 %) and N<sub>2</sub> selectivity (95.3 %) than the other catalysts at 210 °C. However, the high selectivity was swiftly decreased to 74.5 % at 240 °C. After co-doping of Cu, the high selectivity was maintained above 89.8 % within 210 °C–270 °C. Meanwhile, catalytic conversions were close to 100 %. These ensured a stable catalytic performance even when the catalytic temperature was unusually high due to NVOC catalytic burning. Surface chemistry analyses showed that the redox potential of Ce-doped TiO<sub>2</sub> was restrained after Cu doping, thus resulting in stable high N<sub>2</sub> selectivity. This study presents a successful example of redox regulation by combining transition metals with different oxidabilities, which would develop more suitable catalysts for pollutants with unique catalytic requirements.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"754 ","pages":"Article 122698"},"PeriodicalIF":2.1,"publicationDate":"2025-01-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143151037","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Surface SciencePub Date : 2025-01-14DOI: 10.1016/j.susc.2025.122697
Miaomiao Lou , Guili Liu , Meng Xu , Yuan Liu , Guoying Zhang
{"title":"Effect of tensile strain on photoelectric properties of C-doped SnSe2 system","authors":"Miaomiao Lou , Guili Liu , Meng Xu , Yuan Liu , Guoying Zhang","doi":"10.1016/j.susc.2025.122697","DOIUrl":"10.1016/j.susc.2025.122697","url":null,"abstract":"<div><div>The geometric structure, stability, electronic structure and optical properties of the pristine SnSe<sub>2</sub> and C-doped SnSe<sub>2</sub> systems under tensile strain were computed using first principles. The findings indicate that the Sn-Se bond of the C-doped SnSe<sub>2</sub> system is longer than that of the pristine SnSe<sub>2</sub> system under the same tensile strain, and all systems in the low strain range can be stably formed. The electronic structure indicates that pristine SnSe<sub>2</sub> is an indirect bandgap semiconductor. Under the action of tensile strain, the introduction of C atoms leads to a transformation of the band gap type. The valence band of the C-doped SnSe<sub>2</sub> system is mainly attributed to the Se-4p and Sn-5p orbitals, while the conduction band is primarily assigned by Se-4p, Sn-5s and C-2p orbitals.The optical properties show that the peaks of ε<sub>1</sub>(ω) and ε<sub>2</sub>(ω) of both the pristine and doped systems are red-shifted under tensile strain, and the dielectric function ε<sub>2</sub>(ω), absorption and reflection peaks of the doped system are lower than those of the pristine system, indicating that the introduction of C atoms can effectively improve the conductivity of the materials. Meanwhile, the absorption peak of the doped system was blue-shifted to the high-energy region relative to that of the pristine system. Under the action of tensile strain, the reflection peak of the pristine SnSe<sub>2</sub> system is redshifted, indicating that the tensile strain improves the utilization rate of the SnSe<sub>2</sub> system for ultraviolet light and can be used as an excellent alternative material for ultraviolet light detectors.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"754 ","pages":"Article 122697"},"PeriodicalIF":2.1,"publicationDate":"2025-01-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143151035","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Surface SciencePub Date : 2025-01-13DOI: 10.1016/j.susc.2025.122696
Georg Held
{"title":"Structure determination by low-energy electron diffraction—A roadmap to the future","authors":"Georg Held","doi":"10.1016/j.susc.2025.122696","DOIUrl":"10.1016/j.susc.2025.122696","url":null,"abstract":"<div><div>Of all experimental Surface Science techniques, LEED-IV surface crystallography delivers the most complete set of crystallographic data for the near-surface regions (down to <span><math><mrow><mo>≈</mo><mn>10</mn></mrow></math></span> Å below the surface) of ordered single crystal surfaces. In the last five decades a large number of surface structures have been determined but theoretical and experimental procedures need to be adopted to meet the requirements of new directions in Surface Science. In this perspective article approaches will be discussed for extracting structural information from disordered and rough surfaces, increasing the experimental data set for large unit cells with complex unit cells, improving the scattering potentials used to calculate LEED-IV curves, and expanding the pressure range of the technique.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"754 ","pages":"Article 122696"},"PeriodicalIF":2.1,"publicationDate":"2025-01-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143151724","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Intercalation of Mn in a few layers of NbSe2 by molecular beam epitaxy","authors":"Vimukthi Pathirage, Salma Khatun, Matthias Batzill","doi":"10.1016/j.susc.2025.122695","DOIUrl":"10.1016/j.susc.2025.122695","url":null,"abstract":"<div><div>Modifications of NbSe<sub>2</sub> ultrathin films by intercalation of Mn ions is investigated. The synthesis consists of a two-step approach. First NbSe<sub>2</sub> ultrathin films are grown by van der Waals epitaxy on either graphite (HOPG) or MoS<sub>2</sub> substrates. Optimized growth conditions show that at low growth temperatures of 250 °C phase-pure NbSe<sub>2</sub> is obtained. These films are then modified by a topotactical reaction with small amounts of vapor deposited Mn atoms. It is shown by combination of x-ray photoemission spectroscopy and low energy He-ion scattering spectroscopy that 0.2 to 0.3 monolayer-equivalent amounts of Mn atoms can react with the NbSe<sub>2</sub> and intercalate in between NbSe<sub>2</sub> layers before Mn adsorption occurs at the surface. The intercalation is confirmed by scanning tunneling microscopy (STM). The Mn ions remain disordered in the intercalation layer as evidenced by STM and low energy electron diffraction. Although the Mn<sup>2+</sup> ions are in a high spin state long range magnetic ordering may be frustrated by the structural disorder. Nevertheless, the demonstration of hetero-TM intercalation into TMD layers is an important step in the synthesis of van der Waals crystals modified by elements with large magnetic moments.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"754 ","pages":"Article 122695"},"PeriodicalIF":2.1,"publicationDate":"2025-01-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143150347","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Surface SciencePub Date : 2025-01-08DOI: 10.1016/j.susc.2025.122694
Elias Diesen , Mehmet Ugur Coskun , Sergio Díaz-Coello , Vanessa J. Bukas , Julia Kunze-Liebhäuser , Karsten Reuter
{"title":"Rationalizing the “anomalous” electrochemical Stark shift of CO at Pt(111) through vibrational spectroscopy and density-functional theory calculations","authors":"Elias Diesen , Mehmet Ugur Coskun , Sergio Díaz-Coello , Vanessa J. Bukas , Julia Kunze-Liebhäuser , Karsten Reuter","doi":"10.1016/j.susc.2025.122694","DOIUrl":"10.1016/j.susc.2025.122694","url":null,"abstract":"<div><div>We employ infrared reflection absorption spectroscopy (IRRAS) and first-principles density-functional theory (DFT) to revisit the reported “anomalous” negative Stark shift of the CO stretch frequency at Pt(111) in aqueous electrolyte. Our comprehensive IRRAS measurements confirm the existence of a potential region with negative Stark shift around 0.5<!--> <!-->V vs. the reversible hydrogen electrode, but only at a sufficiently high CO concentration in the electrolyte. As these are exactly the same conditions for the occurrence of a phase transition from a <span><math><mrow><mo>(</mo><mn>2</mn><mo>×</mo><mn>2</mn><mo>)</mo></mrow></math></span>-3CO to a <span><math><mrow><mo>(</mo><msqrt><mrow><mn>19</mn></mrow></msqrt><mo>×</mo><msqrt><mrow><mn>19</mn></mrow></msqrt><mo>)</mo></mrow></math></span>R23.4<span><math><mo>°</mo></math></span>-13CO adsorbate structure, we explicitly compute the Stark shift for these two phases using DFT. Neither phase exhibits a negative Stark shift, but the absolute stretch frequencies of the atop CO in the two structures are slightly shifted with respect to each other. Remeasuring IRRAS with high resolution indeed reveals a doublet character of the absorption band in the potential region corresponding to the negative Stark shift. Separate fits of the two components then yield positive Stark shifts in quantitative agreement with the calculated values. The “anomalous” negative Stark shift simply arises from effectively fitting one component to a doublet spectral feature in a potential range with phase coexistence at the surface.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"754 ","pages":"Article 122694"},"PeriodicalIF":2.1,"publicationDate":"2025-01-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143151725","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Surface SciencePub Date : 2025-01-01DOI: 10.1016/j.susc.2024.122688
Emanuel Colombi Manzi , Michail Stamatakis , Giovanni Di Liberto , Gianfranco Pacchioni
{"title":"Hydrogen complexes on single-atom alloys: A combined DFT – Kinetic Monte Carlo study","authors":"Emanuel Colombi Manzi , Michail Stamatakis , Giovanni Di Liberto , Gianfranco Pacchioni","doi":"10.1016/j.susc.2024.122688","DOIUrl":"10.1016/j.susc.2024.122688","url":null,"abstract":"<div><div>Single-Atom Catalysts (SACs) are a new class of solid catalysts with potential applications in a wide spectrum of chemical reactions. The family of Single Atom Alloys (SAAs) is promising for hydrogen-related reactions. One interesting aspect of SACs is that their chemistry is reminiscent of coordination chemistry, and a pertinent example is the formation of dihydrogen complexes in hydrogen-related reactions with similarities to coordination compounds. The formation of these hydrogen complexes has been suggested also for SAAs, based on density functional theory (DFT) calculations. In this work, we conducted a study combining DFT with Kinetic Monte Carlo (KMC) to investigate the formation of hydrogen complexes on a set of SAAs. We scrutinized 14 SAAs with DFT and performed KMC simulations on three relevant cases. Our study considers explicitly the kinetic barriers for the formation and decomposition of these complexes to elucidate the kinetics of the adsorption of molecular H<sub>2</sub> on SAAs. The results indicate that the new species can be relevant depending both on their stability and the reaction barriers involved. In particular, we focused on three test cases, Co@Rh(111), Pd@Rh(111) and Co@Au(111) showing that the formation of dihydrogen species, H<sub>2</sub>*, where * indicates an adsorbed complex, can affect the formation of the complex from molecular H<sub>2</sub>.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"754 ","pages":"Article 122688"},"PeriodicalIF":2.1,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143151026","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}