Surfaces and Interfaces最新文献_第2页

Study of Al/Ceramic syntactic foams with Al/Si alloy interfaces formed by liquid reaction sintering with silicon-containing vitreous ceramics

IF 5.7 2区材料科学

Surfaces and Interfaces Pub Date : 2025-03-08 DOI: 10.1016/j.surfin.2025.106172

Qiqi Ge , Liang Yu , Lan Jiang

{"title":"Study of Al/Ceramic syntactic foams with Al/Si alloy interfaces formed by liquid reaction sintering with silicon-containing vitreous ceramics","authors":"Qiqi Ge , Liang Yu , Lan Jiang","doi":"10.1016/j.surfin.2025.106172","DOIUrl":"10.1016/j.surfin.2025.106172","url":null,"abstract":"<div><div>The novel Al/ceramic syntactic foams with Al/Si alloy phases with excellent interface reactive layer was fabricated by pressure-less infiltration combined with liquid reactive sintering method. Microstructure and interface reactive layer characterization and mechanical behavior of syntactic foams have been investigated by XRD, SEM and EDS. Mechanical properties were used to analyze the effect of interface reactive layer in the syntactic foams. The results showed that ceramic liquid phase generated simultaneously during ceramic phase foaming would react with molten Al to form interface layer. Interface reactive layer formed in composites was composed of Si, Al<sub>9</sub>Si and Al<sub>3.21</sub>Si<sub>0.47</sub> phases. At the interface region, the content of Si element was increased continuously while aluminum was decreased significantly. The formation of well-bonding interface reactive layer in syntactic foams can be favor to the interfacial load transfer, which exhibits higher compressive strength (73.32 MPa of EG5) in comparison with the compressive strength of ceramic spheres (4.53∼5.32 MPa) and aluminum (∼40 MPa).</div></div>","PeriodicalId":22081,"journal":{"name":"Surfaces and Interfaces","volume":"62 ","pages":"Article 106172"},"PeriodicalIF":5.7,"publicationDate":"2025-03-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143593544","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}

引用次数: 0

Two-dimensional γ-GeSe/BlueP heterojunctions for efficient solar energy conversion applications

IF 5.7 2区材料科学

Surfaces and Interfaces Pub Date : 2025-03-08 DOI: 10.1016/j.surfin.2025.106119

Hao Huang , Jiabao Wang , Zhiliang Xiang , Quan Li , Xiaojun Zhu , Ling-Ling Wang , Hua Zhang

引用次数: 0

Improvement of efficiency and selectivity of CO2 photoreduction over Bi2O2SO4 catalysts with Cu-Bi alloys 利用铜铍合金提高 Bi2O2SO4 催化剂的二氧化碳光还原效率和选择性

IF 5.7 2区材料科学

Surfaces and Interfaces Pub Date : 2025-03-08 DOI: 10.1016/j.surfin.2025.106192

Pengcheng Xiang , Lili Wang , Qin Geng , Changyan Guo , Hongtao Xie , Yizhao Li , Yangyang Yu , Jide Wang

{"title":"Improvement of efficiency and selectivity of CO2 photoreduction over Bi2O2SO4 catalysts with Cu-Bi alloys","authors":"Pengcheng Xiang , Lili Wang , Qin Geng , Changyan Guo , Hongtao Xie , Yizhao Li , Yangyang Yu , Jide Wang","doi":"10.1016/j.surfin.2025.106192","DOIUrl":"10.1016/j.surfin.2025.106192","url":null,"abstract":"<div><div>Structural design of semiconductor photocatalysts plays an important role in promoting light absorption, molecular activation, and charge separation in the CO<sub>2</sub> reduction reaction, which is beneficial for improving photocatalytic activity. In this paper, a simple photodeposition strategy was employed to load Cu onto Bi<sub>2</sub>O<sub>2</sub>SO<sub>4</sub> and form a Cu-Bi alloy. Under simulated sunlight conditions, the optimal catalyst demonstrates impressive photocatalytic activity and selectivity for CO<sub>2</sub> reduction, with a corresponding yield of 18.8 μmol g<sup>-1</sup> h<sup>-1</sup>, 15 times higher than that of pure Bi<sub>2</sub>O<sub>2</sub>SO<sub>4</sub>, and CO selectivity reaching 97.1%. The results indicate that metal deposition enhances light absorption utilization efficiency and promotes the separation and transfer of photogenerated carriers. Additionally, the combination of in-situ FT-IR spectra and theoretical calculations reveal the molecular mechanisms of photocatalytic CO<sub>2</sub> reduction. This work discusses the synergistic effect of metal deposition and oxygen vacancies on photocatalytic reduction of CO<sub>2</sub>, providing a feasible method for constructing metal deposition structures with defects.</div></div>","PeriodicalId":22081,"journal":{"name":"Surfaces and Interfaces","volume":"62 ","pages":"Article 106192"},"PeriodicalIF":5.7,"publicationDate":"2025-03-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143593557","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}

引用次数: 0

Interface engineering of scalable graphene foam induces hydrophilic/aerophobic trimetallic (Fe, Co, Ni) nanosheets for efficient oxygen evolution

IF 5.7 2区材料科学

Surfaces and Interfaces Pub Date : 2025-03-08 DOI: 10.1016/j.surfin.2025.106082

Ming Zhao , Huihui Jin , Zibo Chen , Rui Fang , Hao Feng , Daping He

{"title":"Interface engineering of scalable graphene foam induces hydrophilic/aerophobic trimetallic (Fe, Co, Ni) nanosheets for efficient oxygen evolution","authors":"Ming Zhao , Huihui Jin , Zibo Chen , Rui Fang , Hao Feng , Daping He","doi":"10.1016/j.surfin.2025.106082","DOIUrl":"10.1016/j.surfin.2025.106082","url":null,"abstract":"<div><div>Electrochemical water splitting is crucial for clean hydrogen production, but facing challenges due to slow kinetics of the oxygen evolution reaction (OER) and high current density operation, causing oxygen bubble aggregation and accelerating catalyst detachment from the carbon support. Therefore, highly graphitized graphene foam (GF) was selected as a corrosion-resistant supporter, and a plasma treatment strategy was employed to modify inert GF to improve its hydrophilicity and interfacial properties. In this work, we fabricated trimetallic (Fe, Co, Ni) hydroxide/GF (FCN-GF-PT, FCN stands for Fe, Co, Ni respectively, <em>T</em> = 1, 3, 5, 7 min, denoted as air etching time) for OER via a one-step hydrothermal strategy at low temperature. The experimental results demonstrate that air-plasma etching of GF not only renders the electrode hydrophilic and aerophobic but also maintains the high valence state of the metal sites, enhancing the intrinsic OER activity of the catalyst. The resulting electrode achieves exceptional performance with a low overpotential of 250 mV and long-term stability for 700 h at 10 mA cm<sup>−2</sup> in 1 M KOH. This work offers a rational strategy of interfacial modification for high-performance electrode with potential for energy applications.</div></div>","PeriodicalId":22081,"journal":{"name":"Surfaces and Interfaces","volume":"62 ","pages":"Article 106082"},"PeriodicalIF":5.7,"publicationDate":"2025-03-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143609511","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}

引用次数: 0

Sensing performance of Fe-doped C3B monolayers for dissolved gases in transformer oil: A comprehensive DFT investigation

IF 5.7 2区材料科学

Surfaces and Interfaces Pub Date : 2025-03-08 DOI: 10.1016/j.surfin.2025.106186

Xiao-Qian Lin , Xin Zhang , Peng-Bin Pan , Chuan-Fu Sun , Yuan-Gen Yao

{"title":"Sensing performance of Fe-doped C3B monolayers for dissolved gases in transformer oil: A comprehensive DFT investigation","authors":"Xiao-Qian Lin , Xin Zhang , Peng-Bin Pan , Chuan-Fu Sun , Yuan-Gen Yao","doi":"10.1016/j.surfin.2025.106186","DOIUrl":"10.1016/j.surfin.2025.106186","url":null,"abstract":"<div><div>This study investigates the gas sensing performance of pristine and Fe-doped C₃B monolayers, focusing on their sensitivity and recovery times for detecting CO, CO<sub>2</sub>, C<sub>2</sub>H<sub>2</sub>, and C<sub>2</sub>H<sub>2</sub>. Theoretical calculations evaluate the sensitivity (<em>S</em>) and recovery time (<em>τ</em>) based on band gap and adsorption energies. Results show that the pristine C<sub>3</sub>B monolayer has high sensitivity to CO (<em>S</em> = 1.55) but weak responses to CO<sub>2</sub>, C<sub>2</sub>H<sub>2</sub>, and C<sub>2</sub>H<sub>4</sub>. CO recovery time is longer due to stronger adsorption, while CO<sub>2</sub>, C<sub>2</sub>H<sub>2</sub>, and C<sub>2</sub>H<sub>4</sub> recover quickly due to weak adsorption. Fe-doping at the carbon vacancy (Fe-Cv-C<sub>3</sub>B) significantly enhances sensitivity for all gases, with CO reaching <em>S</em> = 16527.78. In contrast, Fe-Bv-C<sub>3</sub>B shows modest improvements, especially for CO and C<sub>2</sub>H<sub>2</sub>, with no response to CO<sub>2</sub> and C<sub>2</sub>H<sub>4</sub>. Recovery times for Fe-Cv-C<sub>3</sub>B are longer due to stronger adsorption, but it exhibits faster CO<sub>2</sub> recovery. Molecular dynamics simulations confirm the structural stability of both pristine and Fe-doped C<sub>3</sub>B monolayers, supporting their potential for robust gas sensing. These findings highlight the role of dopant placement and operating temperature in optimizing material properties for specific gas detection tasks.</div></div>","PeriodicalId":22081,"journal":{"name":"Surfaces and Interfaces","volume":"62 ","pages":"Article 106186"},"PeriodicalIF":5.7,"publicationDate":"2025-03-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143621195","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}

引用次数: 0

Regulation of Pd-doped graphitic carbon nitride Schottky heterojunctions with the template of two-dimensional supramolecular polymer as both light-sensitizer and photocatalyst to promote hydrogen evolution 以二维超分子聚合物为模板调控掺钯氮化石墨碳肖特基异质结，使其既是光敏剂又是光催化剂，从而促进氢气进化

IF 5.7 2区材料科学

Surfaces and Interfaces Pub Date : 2025-03-08 DOI: 10.1016/j.surfin.2025.106187

Guang-Bin Ji , Guo-Ping Chen , Yu-Luo Shen , Dong-Jin Qian

{"title":"Regulation of Pd-doped graphitic carbon nitride Schottky heterojunctions with the template of two-dimensional supramolecular polymer as both light-sensitizer and photocatalyst to promote hydrogen evolution","authors":"Guang-Bin Ji , Guo-Ping Chen , Yu-Luo Shen , Dong-Jin Qian","doi":"10.1016/j.surfin.2025.106187","DOIUrl":"10.1016/j.surfin.2025.106187","url":null,"abstract":"<div><div>Carbon nitrides have attracted growing attention as the metal-free semiconductor photocatalysts with various advantages, but still suffering from the limited efficiency due to a quick recombination of photogenerated carriers and a scarcity of reactive sites. Here, we developed a templated synthetic method to construct Pd-doped carbon nitride Schottky junctions using a two-dimensional (2D) supramolecular polymer and well-dispersed palladium acetate as the precursors. After the self-assembling, heating, and calcination processes, the Pd(0) atoms and their nanoparticles (Pd<sup>(0)</sup>NPs) are inserted or doped in the porous graphitic carbon nitride (g-C<sub>3</sub>N<sub>4</sub>) nanosheets to produce g-C<sub>3</sub>N<sub>4</sub>/Pd<sub>x</sub> heterojunctions. It is revealed that compositions, microstructure, and photocatalytic H<sub>2</sub> evolution rates of the g-C<sub>3</sub>N<sub>4</sub>/Pd<sub>x</sub> heterojunctions can be regulated by the amount of palladium acetate added in the template of 2D polymers. The most efficient g-C<sub>3</sub>N<sub>4</sub>/Pd<sub>1.2</sub> Schottky junction gives a H<sub>2</sub> evolution rate of 468 μmol g<sup>-1</sup> h<sup>-1</sup>; nearly 40 times higher as compared to that of the corresponding g-C<sub>3</sub>N<sub>4</sub> nanosheets. Investigations on the structure and mechanism reveal that the porous design and Schottky junctions enhance significantly the light utilization and build-in electric field between Pd<sup>(0)</sup>NPs and g-C<sub>3</sub>N<sub>4</sub> nanosheets, thus resulting in an enhanced separation and transfer efficiency of the photogenerated charge carriers.</div></div>","PeriodicalId":22081,"journal":{"name":"Surfaces and Interfaces","volume":"62 ","pages":"Article 106187"},"PeriodicalIF":5.7,"publicationDate":"2025-03-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143579863","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}

引用次数: 0

Insight into the physical assembly of alkanes with Z-200 molecules on surface hydrophobicity of chalcopyrite (CuFeS2)

IF 5.7 2区材料科学

Surfaces and Interfaces Pub Date : 2025-03-08 DOI: 10.1016/j.surfin.2025.106196

Zerui Liu , Yao Feng , Xiaoqin Tang , Yuqiong Li , Di Wu , Jianhua Chen , Ye Chen

{"title":"Insight into the physical assembly of alkanes with Z-200 molecules on surface hydrophobicity of chalcopyrite (CuFeS2)","authors":"Zerui Liu , Yao Feng , Xiaoqin Tang , Yuqiong Li , Di Wu , Jianhua Chen , Ye Chen","doi":"10.1016/j.surfin.2025.106196","DOIUrl":"10.1016/j.surfin.2025.106196","url":null,"abstract":"<div><div>Copper flotation usually utilizes the synergistic effect between different collectors to improve the recovery. Currently, there are few studies on the assembly of nonpolar alkanes with collectors for flotation practice, not to mention the lack of micro-mechanism studies. In this study, the effect of the physical assembly of alkanes with Z-200 on the surface hydrophobicity of chalcopyrite was systematically investigated by flotation, contact angle and microcalorimetric tests, density functional theory and molecular dynamics calculations. It was found that the assembled reagents exhibited better collection ability towards chalcopyrite than Z-200, required lower dosages and exhibited higher recoveries. The assembled reagents made chalcopyrite surface more hydrophobic. The adsorption of assembled reagents on chalcopyrite surface was much more intense than that of the single reagent. Alkanes could not spontaneously adsorb on chalcopyrite surface, and after assembly, alkanes were assembled with chemisorbed Z-200 by van der Waals forces and co-adsorbed on the mineral surface. The assembled reagents were tightly arranged and more hydrophobic than the hydrophobic layer with only Z-200 adsorbed. The study revealed the assembly mechanism between Z-200 and alkanes at the solid-liquid interface of flotation, which provided a theoretical basis for the development and design of novel collectors for mixed sulfide ores.</div></div>","PeriodicalId":22081,"journal":{"name":"Surfaces and Interfaces","volume":"62 ","pages":"Article 106196"},"PeriodicalIF":5.7,"publicationDate":"2025-03-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143601422","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}

引用次数: 0

Enhancing the corrosion inhibition behavior of tryptamine hydrochloride using surfactant additives for mild steel in 3.5% NaCl solution

IF 5.7 2区材料科学

Surfaces and Interfaces Pub Date : 2025-03-07 DOI: 10.1016/j.surfin.2025.106178

Sara A. Alqarni , Mahmoud A. Hussein , Khalid A. Alamry , Ajahar Khan , Ruby Aslam

{"title":"Enhancing the corrosion inhibition behavior of tryptamine hydrochloride using surfactant additives for mild steel in 3.5% NaCl solution","authors":"Sara A. Alqarni , Mahmoud A. Hussein , Khalid A. Alamry , Ajahar Khan , Ruby Aslam","doi":"10.1016/j.surfin.2025.106178","DOIUrl":"10.1016/j.surfin.2025.106178","url":null,"abstract":"<div><div>The current study deals with the study of the effect of tryptamine hydrochloride (THC) on inhibition of mild steel (MS) in 3.5 % NaCl solution when combined with cationic, i.e., Cetyltrimethylammonium bromide (CTAB), anionic, i.e., Sodium dodecyl sulfate (SDS), and non-ionic, i.e., Triton X-100 (TX-100) surfactants. The inhibition efficiencies of the THC-surfactants system were evaluated using EIS, polarization tests, and weight loss measurements. The results showed a great improvement in the inhibition capacity of THC after the addition of 5 ppm for each surfactant evaluated, in the order THC (65.0 %) < THC+SDS (72.9 %) < THC+CTAB (85.4 %) < THC+TX-100 (95.9 %). The adsorption of THC on the MS surface was found to follow Langmuir adsorption isotherm and acted as a cathodic-type inhibitor in either the absence or presence of surfactants. This shift suggests that the inhibitor primarily suppresses the reduction of oxygen or hydrogen evolution. Additionally, the interaction between the THC and the metal surface was confirmed through FT-IR and UV-vis spectroscopies. The characteristic changes in the FT-IR spectra showed the formation of a protective layer due to the chemical bonding and adsorption behavior of THC on the steel surface. The SEM image supported the results by showing that the surface of the steel treated with THC and surfactants was relatively smoother and more uniform than untreated steel, which suffered severe corrosion damage. The most intact surface morphology with no sign of corrosion was observed in the presence of THC+TX-100, which shows the highest protective effect among all tested surfactant additives.</div></div>","PeriodicalId":22081,"journal":{"name":"Surfaces and Interfaces","volume":"62 ","pages":"Article 106178"},"PeriodicalIF":5.7,"publicationDate":"2025-03-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143609510","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}

引用次数: 0

Fabrication of multi-substrate electronics for ion enhanced humidity tracing in human-related smart sensing

IF 5.7 2区材料科学

Surfaces and Interfaces Pub Date : 2025-03-07 DOI: 10.1016/j.surfin.2025.106182

Jianing Kang , Feng Gao , Shikun Hou , Jinghuan Fu , Huanan Yu , Fei Jin , Gongxun Bai , Wenjun Zhou , Changyu Shen , Ying Wang

{"title":"Fabrication of multi-substrate electronics for ion enhanced humidity tracing in human-related smart sensing","authors":"Jianing Kang , Feng Gao , Shikun Hou , Jinghuan Fu , Huanan Yu , Fei Jin , Gongxun Bai , Wenjun Zhou , Changyu Shen , Ying Wang","doi":"10.1016/j.surfin.2025.106182","DOIUrl":"10.1016/j.surfin.2025.106182","url":null,"abstract":"<div><div>The advancement of smart sensing applications related to human activities underscores the need for humidity tracing to be highly sensitive, swift response, and capable of being fabricated flexibly across various substrates. This trade-off between gas adsorption and carrier transport represents a principal challenge for developing high-performance gas sensors. Here, a methodology is proposed to address this challenge by synthesizing lysine modified graphene oxide (GO-Lys) composite, which promotes both the absorption of water molecules and charge transport. The GO-Lys demonstrates a versatile and flexible capability for the fabrication of humidity sensors on various substrates, enabling the development of high-performance, printable, and wearable humidity sensors. The sensors proposed in this work demonstrate high sensitivity, swift response and recovery time, robust stability, high linearity, and low hysteresis. A maximum resistance response of (2.04 ± 0.39) × 10<sup>5</sup> as humidity changes from 30 % to 90 % was observed by the sensor of GO-Lys@ITO. Additionally, equilibrium response and recovery times of 0.17 ± 0.02 and 0.25 ± 0.03 s, respectively, for humidity shifts from 40 % to 70 % was exhibited by GO-Lys@PET. Smart applications such as breath analysis, proximity detection, gesture recognition, and semantic recognition are researched by proposed high-performance sensors, highlighting potential to advance smart sensing technologies for human activities via humidity spectrum exploitation.</div></div>","PeriodicalId":22081,"journal":{"name":"Surfaces and Interfaces","volume":"62 ","pages":"Article 106182"},"PeriodicalIF":5.7,"publicationDate":"2025-03-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143601421","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}

引用次数: 0

Transition metal improved the dehydrogenated capacity, electronic and optical properties of the layered V2C MXene for hydrogen evolution reaction

IF 5.7 2区材料科学

Surfaces and Interfaces Pub Date : 2025-03-07 DOI: 10.1016/j.surfin.2025.106185

Yong Pan, Jiahao Gao

{"title":"Transition metal improved the dehydrogenated capacity, electronic and optical properties of the layered V2C MXene for hydrogen evolution reaction","authors":"Yong Pan, Jiahao Gao","doi":"10.1016/j.surfin.2025.106185","DOIUrl":"10.1016/j.surfin.2025.106185","url":null,"abstract":"<div><div>Although the 2D layered V<sub>2</sub>C MXene is an attractive electrocatalyst for hydrogen evolution reaction (HER) due to the excellent conductivity, low electronic transfer resistance and low overpotential, the dehydrogenation mechanism of 2D layered V<sub>2</sub>C MXene is entirely unknow. To understand and improve the dehydrogenated capacity of V<sub>2</sub>C MXene electrocatalyst, the influence of transition metals (TM=Ti, Zn and Ru) on the dehydrogenated capacity, electronic and optical properties of V<sub>2</sub>C electrocatalyst is studied by using the <em>ab-initio</em> calculations. The result shows that the calculated hydrogen dissociation energy of V<sub>2</sub>C MXene is 1.646 eV. Naturally, the dehydrogenated capacity of V<sub>2</sub>C is determined by the bond strength of V-C bond at the V-C-V-C layered structure. In particular, these doped transition metals reduce H desorption energy cost compared to V<sub>2</sub>C MXene because these transition metals weaken the electronic interaction between V and C atoms, and between V and H atoms, which is beneficial to H desorption in V<sub>2</sub>C. In addition, the V<sub>2</sub>C and TM-doped V<sub>2</sub>C show ultraviolet properties. Compared to V<sub>2</sub>C, the doped transition metal results in the adsorption coefficient moved from the ultraviolet region to the light visible region. Therefore, we believe that these transition metals are better catalysts to improve the dehydrogenated behavior of V<sub>2</sub>C electrocatalyst for hydrogen evolution reaction (HER).</div></div>","PeriodicalId":22081,"journal":{"name":"Surfaces and Interfaces","volume":"62 ","pages":"Article 106185"},"PeriodicalIF":5.7,"publicationDate":"2025-03-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143579243","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}

引用次数: 0