Surfaces and Interfaces最新文献

{"title":"Mechanisms of Au and Ag nanoparticle array evolution studied by in-situ TEM and molecular dynamics simulation","authors":"Yu.Ya. Gafner ,&nbsp;D.G. Gromov ,&nbsp;R.L. Volkov ,&nbsp;S.V. Dubkov ,&nbsp;D.А. Ryzhkova ,&nbsp;S.L. Gafner ,&nbsp;A.A. Cherepovskaya ,&nbsp;D.V. Novikov ,&nbsp;T.S. Grishin ,&nbsp;N.I. Borgardt","doi":"10.1016/j.surfin.2024.105165","DOIUrl":"10.1016/j.surfin.2024.105165","url":null,"abstract":"<div><div>Understanding the formation and evolution of arrays of metallic nanoparticles is a very important task as they are increasingly used in various devices. In this work, we used HRTEM mode for continuous in-situ observations of the evolution of Ag and Au nanoparticle arrays with an average size of ∼4 nm, formed on the surface of amorphous carbon by vacuum-thermal evaporation, under the influence of a microscope electron beam without any other energetic influence. Our studies show that electron beam exposure induces a process of nanoparticle coalescence for Au and simultaneous coalescence and vaporization for Ag. As a result, the evolution of Ag and Au nanoparticle arrays has different mechanisms. In the case of Ag, the aggregation of nanoparticles occurs through the gas phase by the Ostwald ripening mechanism. In the case of Au, it was found that the aggregation of nanoparticles depends on their mutual crystalline orientation, resulting in the realization of mechanisms through bridge formation or through jumping. The influence of the crystalline orientation of the nanoparticles on the coalescence mechanism was confirmed by molecular dynamics simulations. MD simulations revealed that it is most favorable for coalescence if the densely packed planes of neighboring nanoparticles have a perpendicular arrangement in space.</div></div>","PeriodicalId":22081,"journal":{"name":"Surfaces and Interfaces","volume":null,"pages":null},"PeriodicalIF":5.7,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142424712","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Shape controlled synthesis and crystal facet dependent gas sensitivity of tungsten oxide","authors":"Shah Zeb ,&nbsp;Saira Naz ,&nbsp;Zaheen Ullah Khan ,&nbsp;Waheed Ullah Khan ,&nbsp;Muhammad Imran ,&nbsp;Ahmed Uddin ,&nbsp;Riming Hu ,&nbsp;Muhammad Umair ,&nbsp;Xuchuan Jiang ,&nbsp;Yongxiang Gao","doi":"10.1016/j.surfin.2024.105182","DOIUrl":"10.1016/j.surfin.2024.105182","url":null,"abstract":"<div><div>Gas sensors can achieve remarkable functionality through the optimization of particle size, shapes, crystal facets, and oxygen defects, resulting in unsaturated coordination atoms, high charge densities, and enhanced bond energies. In this study, WO_2.72 nanourchins, WO_3-x nanowires, and WO₃ nanorods/nanocube with (010), (001), (200), and (002) dominant crystal facets were synthesized and used as gas sensing materials. It was found that WO_2.72 nanourchins exhibit an excellent response of R_a/R_g=21 to 100 ppm acetone with good selectivity among other sensors as-fabricated. First-principle calculations of Density Functional Theory were performed on acetone's adsorption on different crystal planes of tungsten oxide. The results verify spontaneous and fast adsorption on the (010) crystal plane than on the (001) and (200) planes. Further characterizations indicate that WO_2.72 nanourchins with (010) crystal facets contain more reactive sites with high surface energy, facilitating charge separation, increasing charge carrier mobility, and enabling the redox reactions to occur independently at different rates. Moreover, their richer electron-donor surface oxygen defects, smaller feature sizes, and higher surface area (S_BET) with hierarchical porous structures, all contribute to the enhanced acetone sensing. Our work provides a strategy for improved acetone sensing based on optimizing the particle shape with different crystal facets and oxygen vacancy density. We further expect our strategy to be applicable in designing other sensor materials with efficient charge separation and fast surface redox reactions to detect toxic gases.</div></div>","PeriodicalId":22081,"journal":{"name":"Surfaces and Interfaces","volume":null,"pages":null},"PeriodicalIF":5.7,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142424273","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Rare-earth metal neodymium anchored into graphene as a promising CO2 reduction electrocatalyst by regulating the coordination environment","authors":"Siying Liu ,&nbsp;Huohai Yang ,&nbsp;Xingbo Ge ,&nbsp;Yingjie Feng ,&nbsp;Xiaoyue Fu ,&nbsp;Xin Chen","doi":"10.1016/j.surfin.2024.105203","DOIUrl":"10.1016/j.surfin.2024.105203","url":null,"abstract":"<div><div>Carbon-based single atom catalysts (SACs) are promising electrocatalysts in the field of carbon dioxide reduction reactions (CO₂RR) due to their high efficiency and environmental friendliness, in which the coordination environment is the key factor determining their intrinsic catalytic activity. Furthermore, rare-earth-based SACs have shown great potential on CO₂RR in recent years. Meanwhile, various studies have focused on combining metals with N-doped graphene, which together form potential M<em>_x</em>-N<em>_y</em>-C active sites. This work systematically investigates the impact of varying N/C coordination numbers on Nd atoms in graphene (Nd-N<em>_x</em>C_6-<em>_x, x</em> = 0–5) on the CO₂RR reaction mechanism and catalytic performance through density functional theory methods. Detailed Gibbs free energy calculation results indicate that most catalysts undergo a two-electron reduction pathway. For Nd-N₃C₃, Nd-N₃C₃–1, Nd-N₃C₃–2, Nd-N₄C₂, Nd-N₄C₂–1, Nd-N₄C₂–2, and Nd-N₅C, HCOOH is the main product, with low <em>U</em>_L values of -0.18, -0.17, -0.03, -0.10, -0.11, -0.09, and -0.10 V, respectively. In summary, our research results not only indicate that N atoms with different coordination numbers can improve the product selectivity and catalytic activity of catalysts, but also may provide valuable theoretical insights for studying the application of rare-earth-based SACs.</div></div>","PeriodicalId":22081,"journal":{"name":"Surfaces and Interfaces","volume":null,"pages":null},"PeriodicalIF":5.7,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142424283","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Monovacant Janus WSSe designed as a bifunctional photocatalyst for OER and CO2RR with multiple C1 products","authors":"Xiunan Chen ,&nbsp;Yuhong Huang ,&nbsp;Haiping Lin ,&nbsp;Ruhai Du ,&nbsp;Xiumei Wei ,&nbsp;Fei Ma ,&nbsp;Jing Liu","doi":"10.1016/j.surfin.2024.105206","DOIUrl":"10.1016/j.surfin.2024.105206","url":null,"abstract":"<div><div>The photocatalytic CO₂RR is a promising strategy for carbon neutrality, while OER is a crucial half-reaction in energy storage and conversion processes, including water splitting, CO₂RR and metal-air batteries. However, developing effective and eco-friendly photocatalysts remains challengeable. In this study, Janus WSSe with monovacant Se (V_Se-WSSe) is designed as a bifunctional photocatalyst. Based on the evaluation of the thermodynamic stability and *CO₂ capability, the light absorption and photocatalytic performance of CO₂RR and OER are systematically investigated. In the lower energy range of visible light, V_Se-WSSe has better light absorption than pristine WSSe, facilitating photocatalytic efficiency. As for CO₂RR, all possible reaction pathways and multiple C1 products are explored, demonstrating that the products of HCOOH, CH₃OH and CH₄ have U_L values of -0.97 V, -1.52 V and -1.57 V, respectively. The photogenerated electrons potential of 0.69 eV at pH=0 will reduce the U_L values of CH₃OH and CH₄ to -0.83 V and -0.88 V, respectively. Moreover, the CO₂RR can greatly suppress the competitive HER. The PDS of OER occurs at the step of H₂O→*OH with U_L= -1.57 V. The photogenerated holes potential of 1.57 eV can make all the hydrogenation steps go downhill and result in a spontaneous reaction. This research unveils the new possibility of monovacant Janus WSSe as a bifunctional photocatalyst for CO₂RR and OER, which opens the application avenue of Janus materials.</div></div>","PeriodicalId":22081,"journal":{"name":"Surfaces and Interfaces","volume":null,"pages":null},"PeriodicalIF":5.7,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142424184","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Fabrication of asymmetric supercapacitors by laser processing of activated carbon-based electrodes produced from rice husk waste","authors":"Assumpta Chinwe Nwanya ,&nbsp;Arevik Musheghyan-Avetisyan ,&nbsp;Enikö György ,&nbsp;Ángel Pérez del Pino","doi":"10.1016/j.surfin.2024.105200","DOIUrl":"10.1016/j.surfin.2024.105200","url":null,"abstract":"<div><div>The development of supercapacitors (SCs) by using carbon electrodes obtained from biomass waste simultaneously promotes the optimized use of the renewable energy by its high-powered storage, and the reduction of contamination in nature. Such industrial sector would be an excellent opportunity also for the developing nations, promoting their economic growth by the conversion of biowaste into added value goods. However, such carbon may not reach the desired performance for SCs. In this work, we used laser processing technology for enhancing the capacitance of SC electrodes composed of activated carbon obtained from rice husk produced in Nigerian farmlands. The activated carbon powder was synthesized by conventional carbonization-chemical activation processes and treated with microwaves. Afterwards, the CO₂ laser processing of thin film electrodes composed of a mixture of the carbon powder with carbon black (conductive additive), and precursors as urea (for doping of the activated carbon with nitrogen), or manganese nitrate (for the crystallization of pseudocapacitive Mn₃O₄ nanoparticles on the carbon surface) was carried out for obtaining enhanced positrodes and negatrodes. The resulting hybrid electrodes exhibited a 3-fold increase of the capacitance (up to 134 F/g @ 10 mV/s) as compared to the raw carbon in the [0, 0.8] V potential window. Asymmetric SC devices integrated by carbon (-)//carbon-Mn₃O₄ (+) laser-treated electrodes, operating at 1.2 V voltage, revealed up to 300 × higher energy and power densities than symmetric SCs composed of raw carbon electrodes.</div></div>","PeriodicalId":22081,"journal":{"name":"Surfaces and Interfaces","volume":null,"pages":null},"PeriodicalIF":5.7,"publicationDate":"2024-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142424278","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Fractal supported electrochemical analysis of MoO3 decorated AlOOH binary composite for supercapacitor application","authors":"Priyanka Maurya ,&nbsp;Suneel Kumar Sharma ,&nbsp;S.N. Pandey","doi":"10.1016/j.surfin.2024.105199","DOIUrl":"10.1016/j.surfin.2024.105199","url":null,"abstract":"<div><div>The AlOOH/MoO₃ binary composite electrodes are synthesized by layer-by-layer method to enhance the supercapacitive property of AlOOH by taking advantage of multiple oxidation states of molybdenum. The X-ray diffraction characterization reveals the polycrystalline nature of nanocomposite. The elements and their chemical states are analysed using X-ray photoelectron spectroscopy. The binary composite exhibits interconnected network-like morphology resembling a fractal nature. The three-electrode measurement in 1 M KOH electrolyte shows the highest specific capacity (<em>C_s</em>) of 1638.15 C g^-1@ 5 mV s^-1 for binary composite, which is greater than the capacity of individual components. Also, we get <em>C_s</em> of 1124.41 C g^-1 for 10 cycle MoO₃ while its theoretical capacity is 1005 C g^-1. The excellent electrochemical performance is a consequence of multiple redox active sites present in the nanocomposite, lower resistance, porous interconnected network-like structure, and shorter relaxation time. The synergy of AlOOH with MoO₃ enhances its charge storage capacity. The obtained electrochemical results are also theoretically supported by fractal analysis. Among all the electrodes, the 10 cycle AlOOH/MoO₃ nanocomposite displays high value of fractal dimension, which is advantageous for supercapacitor application. Furthermore, we have fabricated a symmetric supercapacitor device to understand the practicality of current work. The fabricated device displays <em>C_s</em> of 68.41 F g^-1 within 1.6 V potential window with ∼71 % capacity retention and 100 % coulombic efficiency after 7000 charge-discharge cycles. The highest energy density of 24.32 Wh kg^-1 is achieved for the power density of 3907 W kg^-1.</div></div>","PeriodicalId":22081,"journal":{"name":"Surfaces and Interfaces","volume":null,"pages":null},"PeriodicalIF":5.7,"publicationDate":"2024-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142424704","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"One-step hydrothermal synthesis of ternary heterostructure stannic sulfide - bismuth sulfide - bismuth oxychloride (SnS2-Bi2S3-BiOCl) composite loaded on carbon felt for highly efficient piezocatalytic degradation of organic dyes and antibiotics","authors":"Wen-Ming Li ,&nbsp;Hui Zhang ,&nbsp;Jia-Le Yao ,&nbsp;Xiang-Tao Xuan ,&nbsp;Hong-Li Wang ,&nbsp;Chen-Min Dai","doi":"10.1016/j.surfin.2024.105198","DOIUrl":"10.1016/j.surfin.2024.105198","url":null,"abstract":"<div><div>The piezoelectric catalysis technique harnesses naturally occurring vibrational energy to remove organic pollutants from water in an environmentally friendly manner. In this study, a ternary heterostructure SnS₂-Bi₂S₃-BiOCl (S-B-B) composite was successfully synthesized via a one-step hydrothermal method and simultaneously deposited on the surface of carbon felt. The S-B-B heterojunction exhibits significantly enhanced piezoelectric catalytic activity compared to SnS₂, Bi₂S₃, and BiOCl, achieving a k value of 2.26 × 10⁻² min⁻¹ and a degradation efficiency of 89.9 % towards methyl orange (MO) dye after 100 min of ultrasonic degradation. This performance is markedly superior to the individual components, with k values of 3.80 × 10⁻⁴ min⁻¹ for SnS₂, 1.16 × 10⁻² min⁻¹ for BiOCl, and 1.31 × 10⁻² min⁻¹ for Bi₂S₃. Moreover, in addition to levofloxacin (LV), it demonstrates high removal efficiency for Congo red (CR), methylene blue (MB), tetracycline hydrochloride (TC-HCl), and sulfanilamide (SN). Furthermore, it can be loaded onto carbon felt for use in piezoelectric catalytic degradation of dyeing wastewater, highlighting its potential for practical applications. Trapping experiments suggest that singlet oxygen non-radicals and hydroxyl radicals play a critical role in the piezocatalytic degradation of organic contaminants. Based on LC-MS results, a possible degradation pathway for MO dye is proposed. Furthermore, DFT calculations confirm electron transfer from Bi₂S₃ to SnS₂ and BiOCl at the interfaces between SnS₂/Bi₂S₃ and BiOCl/Bi₂S₃. The piezoelectric mechanism of the S-B-B composite is also elucidated, highlighting the interaction and electron dynamics within the heterostructure.</div></div>","PeriodicalId":22081,"journal":{"name":"Surfaces and Interfaces","volume":null,"pages":null},"PeriodicalIF":5.7,"publicationDate":"2024-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142424187","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Low sintering temperature, interface characteristic and microwave/terahertz dielectric properties of ternary-phase Nd2O3-P2O5 based ceramics for patch antenna application","authors":"Xiangyu Xu ,&nbsp;Wei Du ,&nbsp;Jialun Du ,&nbsp;Lianwei Shan ,&nbsp;Zhanbai Feng ,&nbsp;Haitao Wu","doi":"10.1016/j.surfin.2024.105201","DOIUrl":"10.1016/j.surfin.2024.105201","url":null,"abstract":"<div><div>In this work, LiF was chosen as a sintering aid to lower the sintering temperature required for monoclinic NdPO₄ (NPO) ceramic. A comprehensive investigation was conducted to analyze the impact of LiF on the sintering characteristics, microstructures, phase compositions, crystalline structures, interface characteristics, and microwave dielectric properties of NPO ceramic. Structure-property relationships were discussed based on the density, crystallite size, and lattice strain. The complex impedance spectroscopy revealed the mechanism underlying the interface characteristics of LiF on NPO ceramic. Additionally, far-infrared reflectance spectra and THz time-domain spectra revealed the intrinsic dielectric properties of NdPO₄–1 wt.%LiF (NPO1). Notably, 1 wt.% LiF effectively reduced the sintering temperature from 1300 °C to 850 °C, significantly improving densification and dielectric properties. Typical properties such as <em>Q × f</em> = 55,840 GHz (at 9.58 GHz), ε_r = 10.4, and τ_f = −43.1 ppm °C⁻¹ were obtained for NPO1 ceramic after sintering at 850 °C. Furthermore, its compatibility with Ag was explored as a prerequisite for LTCC applications. Finally, the NPO1 ceramic was designed as a microstrip antenna with high gain (6.83 dB) and low return loss (−18.85 dB) at a centre frequency of 2.56 GHz, demonstrating its potential for Wi-Fi and Bluetooth applications. This work provides a theoretical foundation and practical guidance for developing orthophosphate ceramics.</div></div>","PeriodicalId":22081,"journal":{"name":"Surfaces and Interfaces","volume":null,"pages":null},"PeriodicalIF":5.7,"publicationDate":"2024-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142424280","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Comparison of Gas-sensitive response of three metal-doped GaNNT with Pb, Pd and Pt after adsorption of hazardous gases","authors":"Fan Yu ,&nbsp;Hu Yuan ,&nbsp;Wu Jiang ,&nbsp;Deqin He ,&nbsp;Hong Liu ,&nbsp;Xueqiang Qi","doi":"10.1016/j.surfin.2024.105170","DOIUrl":"10.1016/j.surfin.2024.105170","url":null,"abstract":"<div><div>In this paper, we comparatively analyze the gas-sensing ability of Pb, Pd and Pt metal-doped GaNNT (M-GaNNT) materials for the hazardous H₂S, SO₂, NH₃ and Cl₂ gases. The adsorption structure, adsorption energy (<em>E_ads</em>), density of states (DOS), differential charge density and frontier molecular orbital of the M-GaNNT adsorbed hazardous gas have been studied based on the density functional theory (DFT) calculations. The results show that the energy gap of Pb-GaNNT performs the largest change with an increasing percentage change of 358 % after the Cl₂ adsorption compared with that before the Cl₂ adsorption, while the energy gap of Pt-GaNNT has the least change with an average value of 20.8 %. The doping of metal atoms can effectively improve the gas-sensitivity of M-GaNNT, and the gas-sensitivity follows the order of Pb-GaNNT&gt; Pd-GaNNT&gt; Pt-GaNNT. The potential applications of M-GaNNT in gas sensor and adsorbent are then predicted through the analysis of the adsorption energy, sensitive response (<em>SR</em>) and recovery time (<em>τ</em>). Pb-GaNNT performs the best Cl₂ gas removal since the largest <em>E_ads</em> (-5.883 eV), largest <em>SR</em> (4.4 × 10¹⁵) and largest <em>τ</em> (2.9 × 10⁸⁷s) can be determined for Cl₂ adsorption on Pb-GaNNT. Furthermore, Pb-GaNNT is a good NH₃ gas sensor since the related <em>τ</em> is only 2.9 s at 498 K, and a small <em>E_ads</em> (-1.232 eV) with large <em>SR</em> (9.7 × 10⁵) can be determined as well. The research findings in this paper provide a new sensor material option for both the detection and the removal of harmful gases, and the systematically theoretical method can spread to other systems.</div></div>","PeriodicalId":22081,"journal":{"name":"Surfaces and Interfaces","volume":null,"pages":null},"PeriodicalIF":5.7,"publicationDate":"2024-09-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142424284","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Construction of novel β-XY (X = Ge, Sn, Y = S)/g-C3N4 heterostructures: efficient visible light-driven water splitting catalysts","authors":"Wen.Xue Zhang ,&nbsp;Wei.Wei Wang ,&nbsp;Cheng. He","doi":"10.1016/j.surfin.2024.105194","DOIUrl":"10.1016/j.surfin.2024.105194","url":null,"abstract":"<div><div>The logical design of inexpensive, non-polluting, and extremely effective photocatalysts is a crucial step toward achieving clean energy. The currently low solar-to-hydrogen (STH) conversion efficiency (<em>η_STH</em>) makes hydrogen production technologies less than optimal. Herein, novel β-XY (X = Ge, Sn, Y = S)/g-C₃N₄ heterostructures have been constructed. Among them, the β-SnS/g-C₃N₄ exhibits low carrier recombination, and its geometry, optoelectronic properties, as well as the thermodynamic feasibility of its reaction, have been thoroughly examined through DFT calculations. The results demonstrate that the β-SnS/g-C₃N₄ heterostructure is a type-II heterostructure, exhibiting an indirect band gap of 2.57 eV. Photocatalysis is more efficient because of the built-in electric field that extends from the g-C₃N₄ monolayer to the β-SnS monolayer, effectively separating electrons and holes. The continuously decreasing free energy validates the thermodynamic spontaneity of water splitting. Additionally, the heterostructure demonstrates robust absorption in both the visible and UV ranges. Notably, the <em>η_STH</em> of 15.54 % underscores the commercial viability of this material. These findings thus suggest that β-SnS/g-C₃N₄ heterostructure is a good candidate material for water splitting via photocatalysis.</div></div>","PeriodicalId":22081,"journal":{"name":"Surfaces and Interfaces","volume":null,"pages":null},"PeriodicalIF":5.7,"publicationDate":"2024-09-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142424279","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}