Surfaces and Interfaces最新文献_第2页

Improved carboxylate density hydrochar by alkylation of surface phenol for adsorption of cationic dye in aqueous solution

IF 5.7 2区材料科学

Surfaces and Interfaces Pub Date : 2024-11-26 DOI: 10.1016/j.surfin.2024.105511

Archana Rani , Monjuly Rongpipi , Akanksha Bhardwaj , Khadim Hussain , Meenu Arora , J․Nagendra Babu

{"title":"Improved carboxylate density hydrochar by alkylation of surface phenol for adsorption of cationic dye in aqueous solution","authors":"Archana Rani , Monjuly Rongpipi , Akanksha Bhardwaj , Khadim Hussain , Meenu Arora , J․Nagendra Babu","doi":"10.1016/j.surfin.2024.105511","DOIUrl":"10.1016/j.surfin.2024.105511","url":null,"abstract":"<div><div>Methylene blue (MB) adsorption in aqueous solution studied using rice straw derived hydrochar (RSH) and carboxylate functionalized hydrochar (RSHC) as adsorbent. RSHC with improved carboxylate functional group density was prepared by selective functionalization of phenolic oxygen functional groups present on RSH surface. The RSH and RSHC were characterized by ultimate and proximate analysis, Boehm Titration, <sup>13</sup>C CP-MAS SS NMR, XPS, SEM, BET surface area and zeta potential analysis. Batch adsorption experiments were optimized for MB adsorption were, adsorbent dose of 0.2 g/L, pH 8 and 7, respectively for RSH and RSHC, with 3.5 h contact time at 298 K. Nonlinear fit to Langmuir, Freundlich, Temkin, d-R models and Sips isotherm models, showed good fit with R<sup>2</sup>>0.95. RSHC (Q<sub>m</sub> = 434.6 mg/g) showed four-fold increase in MB adsorption as compared to the pristine hydrochar RSH (Q<sub>m</sub> =111.6 mg/g). Contact time study showed good nonlinear fit to pseudosecond order model indicating a strong interaction between hydrochar adsorbents and MB. Thermodynamics of MB adsorption (288–308 K) onto the surface of RSH and RSHC, is a spontaneous process with ∆G° -23.85 and -28.31 kJ/mol, respectively. RSH in characterized by enthalpy driven adsorption characteristic of proton-MB exchange, whereas in case of RSHC, <em>K</em><sup>+</sup>–MB exchange is entropically driven process.</div></div>","PeriodicalId":22081,"journal":{"name":"Surfaces and Interfaces","volume":"56 ","pages":"Article 105511"},"PeriodicalIF":5.7,"publicationDate":"2024-11-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142742921","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

Prediction of synthesis of ternary-layered double transition metal MAX phases and the possibility of their exfoliation for formation of 2D MXenes

IF 5.7 2区材料科学

Surfaces and Interfaces Pub Date : 2024-11-26 DOI: 10.1016/j.surfin.2024.105518

Zhuonan Huang , Yaxin Li , Fenyan Wei , Yuqi Wang , Meiguang Zhang , Rong Ma , Weiwei Zhao

{"title":"Prediction of synthesis of ternary-layered double transition metal MAX phases and the possibility of their exfoliation for formation of 2D MXenes","authors":"Zhuonan Huang , Yaxin Li , Fenyan Wei , Yuqi Wang , Meiguang Zhang , Rong Ma , Weiwei Zhao","doi":"10.1016/j.surfin.2024.105518","DOIUrl":"10.1016/j.surfin.2024.105518","url":null,"abstract":"<div><div>The MXenes family has already demonstrated considerable potential in energy storage, electromagnetic, and electrochemical applications. It is usually created by selectively etching the A layer from the bulk MAX phase. The goal of this work is to broaden the family of MAX phases and examine the possibility of etching them to create a 2D system. Here, we provide a machine learning (ML) approach that is able to accurately predict the relative formation energy (ΔH) on small dataset. From the calculated results, our model shows high prediction accuracy as proved by the RMSE of 0.052 for ΔH. From a dataset of 1320 potential MAX candidates, we predicted 734 MAX phases that could be synthesized by experimental. Moreover, we observed that exfoliating 2D MXenes is more difficult when picking an A atom of S element in the MAX phase, however it is simpler when selecting a group III-A and Ⅳ-A element with a high atomic number. Finally, we identified 75 MXenes candidates with the most potential to be exfoliated from their layered bulk phase. Our machine learning technique can speed up the prediction of possible 2D MXenes while reducing calculation time by more than an order of magnitude.</div></div>","PeriodicalId":22081,"journal":{"name":"Surfaces and Interfaces","volume":"56 ","pages":"Article 105518"},"PeriodicalIF":5.7,"publicationDate":"2024-11-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142742909","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

Functionalized chalcogenide thin films for early detection of plant diseases via spore detection

IF 5.7 2区材料科学

Surfaces and Interfaces Pub Date : 2024-11-26 DOI: 10.1016/j.surfin.2024.105508

Caroline Vigreux , Ali Houssein Aldrouby , Raphaël Escalier , Claire Pascouau , Dominique Barry-Etienne , Ahmad Mehdi

{"title":"Functionalized chalcogenide thin films for early detection of plant diseases via spore detection","authors":"Caroline Vigreux , Ali Houssein Aldrouby , Raphaël Escalier , Claire Pascouau , Dominique Barry-Etienne , Ahmad Mehdi","doi":"10.1016/j.surfin.2024.105508","DOIUrl":"10.1016/j.surfin.2024.105508","url":null,"abstract":"<div><div>This study investigates the functionalization of Ge-Se-Te chalcogenide thin films using various organosilane precursors, including TEOS, OTES, APTES, ImPTES and MPTMS, to render them more hydrophilic or hydrophobic, or impart surface charges. The integrity of the deposited hybrid layers was confirmed by proton Nuclear Magnetic Resonance spectroscopy after alkaline depolymerization of test samples. The modified surfaces were characterized by Water Contact Angle measurements, Scanning Electron Microscopy and Atomic Force Microscopy. The ability of these functionalized surfaces to immobilize individual or mixed spores of two different varieties, Venturia <em>inaequalis</em> and Penicillium <em>expansum</em>, both responsible for fruit tree diseases, was evaluated. The two spore varieties behaved similarly, whether alone or mixed. Neither spore variety adhered to very hydrophilic surfaces. While the percentage of immobilized Venturia <em>inaequalis</em> spores increased with the surface hydrophobicity, Penicillium <em>expansum</em> spores were not immobilized on highly hydrophobic surfaces. Venturia <em>inaequalis</em> spores, characterized by a very negative zeta potential, were very well immobilized on positively charged surfaces. Consequently, the best immobilization percentage for this spore variety was obtained for the surface functionalized with ImPTES, a precursor characterized by a stable positive charge of imidazolium group. Penicillium <em>expansum</em> spores were less sensitive to positive charges due to their less negative zeta potential. The highest immobilization percentage for this spore variety was obtained with the precursor TEOS. One explanation could be the formation of hydrogen bonds.</div></div>","PeriodicalId":22081,"journal":{"name":"Surfaces and Interfaces","volume":"56 ","pages":"Article 105508"},"PeriodicalIF":5.7,"publicationDate":"2024-11-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142756932","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

Rational design of MoS2/MoSe2 lateral heterostructure with optimal component ratio used for high-efficient photocatalytic overall water splitting

IF 5.7 2区材料科学

Surfaces and Interfaces Pub Date : 2024-11-26 DOI: 10.1016/j.surfin.2024.105513

Zecheng Zhao , Chuanlu Yang , Zanxia Cao , Bingwen Li , Yunwei Wei , Guofeng Liu , Yuliang Liu

{"title":"Rational design of MoS2/MoSe2 lateral heterostructure with optimal component ratio used for high-efficient photocatalytic overall water splitting","authors":"Zecheng Zhao , Chuanlu Yang , Zanxia Cao , Bingwen Li , Yunwei Wei , Guofeng Liu , Yuliang Liu","doi":"10.1016/j.surfin.2024.105513","DOIUrl":"10.1016/j.surfin.2024.105513","url":null,"abstract":"<div><div>The design of high-efficient photocatalysts is desirable for overall water splitting. In this work, the first-principles calculations are implemented to investigate the component ratio effects on the photocatalytic water splitting of MoS<sub>2</sub>/MoSe<sub>2</sub> lateral heterostructure. MoS<sub>2</sub>/MoSe<sub>2</sub> lateral heterostructure shows a decreased band-gap from 1.84 to 1.61 eV as component ratio <em>n</em> increases, and its band-edge alignments straddle the redox potential of H<sub>2</sub>O, only with the precondition of <em>n</em> < 0.5. According to the work function difference between the isolated monolayers, a significant charge separation appears across the stitching area, with the maximal charge transfer being 0.187 e/unit from MoSe<sub>2</sub> to MoS<sub>2</sub> side, and thereby induces a built-in electric field of 0.25∼0.29 eV/unit, promoting the separation of HER and OER. MoS<sub>2</sub>/MoSe<sub>2</sub> lateral heterostructure possesses considerable hole (electron) mobility of about 150 (50) cm<sup>2</sup>V<sup>-1</sup>s<sup>-1</sup>, facilitating the charge-transfer and aggregation in the surface reactions. The absorption shows an obvious red-shift, sufficiently improving photon utilization. Additionally, MoS<sub>2</sub>/MoSe<sub>2</sub> lateral heterostructure with <em>n</em> < 0.50 exhibits the reduced energy barriers in both the HER and OER. The strain and pH effects show that MoS<sub>2</sub>/MoSe<sub>2</sub> lateral heterostructure with <em>n</em> < 0.5 behaves enhanced photocatalytic performance under tensile strain, and the heterostructure with <em>n</em> > 0.5 can also possesses suitable band-edge alignments by increasing pH value. These results provide theoretical support for developing efficient photocatalyst by adjusting component ratio in MoS<sub>2</sub>/MoSe<sub>2</sub> lateral heterostructure.</div></div>","PeriodicalId":22081,"journal":{"name":"Surfaces and Interfaces","volume":"56 ","pages":"Article 105513"},"PeriodicalIF":5.7,"publicationDate":"2024-11-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142742912","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

Hydrogen behavior in Ti surface nitridation: Hydrogen as an active component catalyzes the nitridation reaction

IF 5.7 2区材料科学

Surfaces and Interfaces Pub Date : 2024-11-26 DOI: 10.1016/j.surfin.2024.105512

Guotan Liu , Weihong Gao , Zhihao Huang , Bin Sun , Yunxiang Tong , Guosheng Huang , Yudong Fu

{"title":"Hydrogen behavior in Ti surface nitridation: Hydrogen as an active component catalyzes the nitridation reaction","authors":"Guotan Liu , Weihong Gao , Zhihao Huang , Bin Sun , Yunxiang Tong , Guosheng Huang , Yudong Fu","doi":"10.1016/j.surfin.2024.105512","DOIUrl":"10.1016/j.surfin.2024.105512","url":null,"abstract":"<div><div>Typically, H<sub>2</sub> is introduced into the nitriding atmosphere to enhance the efficiency of metal surface nitridation. However, the role of hydrogen as an active species in catalyzing the reaction is still uncertain. Here, we present the nitridation mechanism of pure titanium(Ti) surface (hexagonal, α phase) with and without H atoms(H) based on first-principles calculations of surface nitrogen adsorption, dissociation and penetration. First, the adsorption characteristics of N atoms(N) and N<sub>2</sub> molecules(N<sub>2</sub>) and the system energy indicate that FCC and HCP are favorable adsorption sites. In contrast, the adsorption stability of N on H-containing surfaces shows higher trend. Second, the minimum energy path (MEP) study results based on the climb image nudged elastic band (CI-NEB) method show that H increases the efficiency of dissociation and penetration processes. A linear relationship exists between hydrogen concentration and the N penetration energy barrier. In addition, electronic structure calculations theoretically support H regulation of surface nitridation efficiency. The nearby H reduces the energy barrier for the dissociation of N<sub>2</sub> and the penetration of N by enhancing the interaction between N and surrounding Ti. This study provides theoretical support and new insights into the microscopic mechanism of H regulating the nitridation reaction of the Ti surface.</div></div>","PeriodicalId":22081,"journal":{"name":"Surfaces and Interfaces","volume":"56 ","pages":"Article 105512"},"PeriodicalIF":5.7,"publicationDate":"2024-11-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142743016","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

Simultaneously improving in-plane and through-plane thermal conductivity of insulted PVDF composite film using multi-layer and multi-filler strategies

IF 5.7 2区材料科学

Surfaces and Interfaces Pub Date : 2024-11-26 DOI: 10.1016/j.surfin.2024.105516

Siyuan Xu , Hongtao Chi , Chuanguo Ma , Xiaolei Li , Ping Zhang , Peibang Dai

{"title":"Simultaneously improving in-plane and through-plane thermal conductivity of insulted PVDF composite film using multi-layer and multi-filler strategies","authors":"Siyuan Xu , Hongtao Chi , Chuanguo Ma , Xiaolei Li , Ping Zhang , Peibang Dai","doi":"10.1016/j.surfin.2024.105516","DOIUrl":"10.1016/j.surfin.2024.105516","url":null,"abstract":"<div><div>In this paper, a multi-filler synergistic strategy combined with multi-layer hot pressing technology was developed to optimize the thermal conductivity and insulation properties of composite materials. Boron nitride nanosheets (BNNS), aluminium oxide (Al<sub>2</sub>O<sub>3</sub>) microspheres and silver (Ag) nanoparticles were incorporated to construct a three-dimensional thermal conduction network within a polyvinylidene fluoride (PVDF) thermally conductive composite film. An electrospun PVDF fiber film was first prepared to be used as a template. BNNS and Al<sub>2</sub>O<sub>3</sub> were then electrostatically assembled on the surface of the PVDF fiber and in the film to obtain continuous BNNS/PVDF fiber film and Al<sub>2</sub>O<sub>3</sub>/PVDF fiber film, respectively. Ag nanoparticles were then prepared in situ on the Al<sub>2</sub>O<sub>3</sub>/PVDF fiber film to obtain an Ag-enhanced Al<sub>2</sub>O<sub>3</sub>/PVDF fiber film. A sandwich structured PVDF composite film (B-A@Ag-B/PVDF) was finally prepared by hot pressing, using the BNNS/PVDF fiber films as the top and bottom layers and the Ag-enhanced Al<sub>2</sub>O<sub>3</sub>/PVDF fiber film as the middle layer. The resulting B-A@Ag-B/PVDF composite film, with a total filler mass fraction of 32.1 %, had in-plane and through-plane thermal conductivities of 4.13 W m<sup>–</sup>¹ K<sup>–</sup>¹ and 1.05 W m<sup>–</sup>¹ K<sup>–</sup>¹, respectively, improvements of 1620 % and 452 % compared to those of pure PVDF. In addition, the through-plane electrical conductivity was as low as 5.38 × 10<sup>–</sup>¹¹ S/cm, matching the standards for insulating materials. The B-A@Ag-B/PVDF composite film demonstrates significant potential for advanced thermally conductive polymer composites.</div></div>","PeriodicalId":22081,"journal":{"name":"Surfaces and Interfaces","volume":"56 ","pages":"Article 105516"},"PeriodicalIF":5.7,"publicationDate":"2024-11-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142743540","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

Barbaloin loaded chitosan-gum kondagogu polyelectrolyte complex based biocomposites film for enhanced antibacterial, antioxidant and wound healing activity

IF 5.7 2区材料科学

Surfaces and Interfaces Pub Date : 2024-11-26 DOI: 10.1016/j.surfin.2024.105506

Saurabh Borse , Sopan Nangare , Piyush Bafna , Pankaj Jain , Laxmikant Zawar

{"title":"Barbaloin loaded chitosan-gum kondagogu polyelectrolyte complex based biocomposites film for enhanced antibacterial, antioxidant and wound healing activity","authors":"Saurabh Borse , Sopan Nangare , Piyush Bafna , Pankaj Jain , Laxmikant Zawar","doi":"10.1016/j.surfin.2024.105506","DOIUrl":"10.1016/j.surfin.2024.105506","url":null,"abstract":"<div><div>This study developed an advanced biocomposites film by combining chitosan (CS) with gum kondagogu (GKG) to form a polyelectrolyte complex (PEC) and incorporating zinc oxide nanoparticles (ZnO NP) and barbaloin (BB) to boost wound healing. In brief, the PEC formed between CS and GKG was confirmed through FTIR analysis. The integration of BB into the PEC polymeric matrix resulted in a uniform distribution of BB and loss of crystallinity. As well, the optimized CS/GKG/BB-3 biocomposite film displayed good mechanical strength (8.9 ± 0.30 MPa), high water absorption (451.1 ± 6.02 %), and good water retention potential. The optimized biocomposite film exhibited notable antioxidant properties and effective antimicrobial activity against <em>Staphylococcus aureus</em> and <em>Escherichia coli.</em> Moreover, <em>in vivo</em> studies demonstrated that this biocomposite film facilitated rapid and complete re-epithelialization, enhancing tissue regeneration with minimal scarring, outperforming other biocomposite film formulations. Here, the controlled degradation profile and excellent moisture retention of the CS/GKG/BB-3 biocomposite film created an ideal environment for wound healing. In conclusion, the prepared CS/GKG/BB-3 biocomposite film offers the potential as a superior alternative to traditional wound dressings, emphasizing the synergistic benefits of CS, GKG, ZnO NP, and BB in developing advanced biomaterials for effective wound care and tissue repair.</div></div>","PeriodicalId":22081,"journal":{"name":"Surfaces and Interfaces","volume":"56 ","pages":"Article 105506"},"PeriodicalIF":5.7,"publicationDate":"2024-11-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142743543","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

Micromorphology evolution and properties of strontium-zinc-phosphate chemical conversion coatings on Ti:Effect of Zn2+ and Ca2+ in the reaction solution

IF 5.7 2区材料科学

Surfaces and Interfaces Pub Date : 2024-11-24 DOI: 10.1016/j.surfin.2024.105504

Kangle Tang , Qian Wang , Zihan Xu , Yibo Li , Kuizhao Zhang , Lujia Xie , Cheng Chang , Shenqiang Qiu , Guiyong Xiao

{"title":"Micromorphology evolution and properties of strontium-zinc-phosphate chemical conversion coatings on Ti:Effect of Zn2+ and Ca2+ in the reaction solution","authors":"Kangle Tang , Qian Wang , Zihan Xu , Yibo Li , Kuizhao Zhang , Lujia Xie , Cheng Chang , Shenqiang Qiu , Guiyong Xiao","doi":"10.1016/j.surfin.2024.105504","DOIUrl":"10.1016/j.surfin.2024.105504","url":null,"abstract":"<div><div>Bioactive strontium zinc phosphate (SrZn<sub>2</sub>(PO<sub>4</sub>)<sub>2</sub>, SZP) coatings have attracted much attention in the surface modification of medical metal materials. And the micro-morphologies of that coating have an important influence on cellular function and osseointegration. This study prepared a variety of micro-morphology SrZn<sub>2</sub>(PO<sub>4</sub>)<sub>2</sub> coatings on titanium (Ti) using the phosphate chemical conversion (PCC) method. The effect of Zn<sup>2+</sup> concentration in the reaction solution on the micro-morphology and properties of the SZP coatings was studied. The results showed that the SZP crystal size increased with increasing concentration of Zn<sup>2+</sup> in the reaction solution, which also led to a more regular morphology of the coatings on Ti. A corresponding increase in the thickness, hydrophilicity, and roughness of the SZP coatings was also observed because of the increase in Zn<sup>2+</sup> concentration. The bond strength of the coatings showed an initial increase followed by a slight decline with rising Zn<sup>2+</sup> concentration. Moreover, the addition of Ca<sup>2+</sup> in the reaction solution also significantly affected the micro-morphology of the SZP coatings, changing the crystal morphology from rectangular blocky to shuttle-shaped lamellar. The wettability, bonding strength, porosity, and ion release rate of the coatings were also increased because of the addition of Ca<sup>2+</sup>. This study elucidated the mechanism of Zn<sup>2+</sup> and Ca<sup>2+</sup> ions in the reaction solution on the morphology and properties of SZP coatings. The findings provided a novel approach to controlling and optimizing the micro-morphology of phosphate coatings to enhance their osteogenic activity.</div></div>","PeriodicalId":22081,"journal":{"name":"Surfaces and Interfaces","volume":"56 ","pages":"Article 105504"},"PeriodicalIF":5.7,"publicationDate":"2024-11-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142742918","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 effects of edge-N in Pt-based carbon support on hydrogen evolution reaction 铂基碳支持物中的边缘-N 对氢气进化反应的促进作用

IF 5.7 2区材料科学

Surfaces and Interfaces Pub Date : 2024-11-24 DOI: 10.1016/j.surfin.2024.105499

Xianyou Luo , Bokai Cao , Muhammad Fayaz , Wende Lai , Baodong Du , Heng Zheng , Xunhui Xiong , Yong Chen

{"title":"Enhancing effects of edge-N in Pt-based carbon support on hydrogen evolution reaction","authors":"Xianyou Luo , Bokai Cao , Muhammad Fayaz , Wende Lai , Baodong Du , Heng Zheng , Xunhui Xiong , Yong Chen","doi":"10.1016/j.surfin.2024.105499","DOIUrl":"10.1016/j.surfin.2024.105499","url":null,"abstract":"<div><div>N-doped carbons have been widely employed as support materials for metal-based catalysts. However, the specific impact of edge-N in Pt-based carbon supports for hydrogen evolution reaction (HER) has rarely been systematically studied. In this study, activated carbon (AC) from coconut shells was used as a model support. Edge-N-dominated carbon supports (NAC) were obtained by calcining a mixture of melamine and AC. Furthermore, the NAC was annealed at 1200 °C to generate N-deficient NAC-1200. Structural analyses revealed that the incorporation of edge-N not only reduces the Pt particle size but also enhances Pt dispersion and anchoring. Consequently, the optimized Pt/NAC catalyst demonstrated a smaller overpotential of 44 mV in contrast to Pt/AC (81 mV) and Pt/NAC-1200 (69 mV). Moreover, the Pt/NAC catalyst exhibited a lower activation energy of 27.11 kJ mol<sup>-1</sup> compared to Pt/AC (30.43 kJ mol<sup>-1</sup>) during the HER process, along with significantly enhanced HER stability. Theoretical calculations further confirmed the critical role of edge-N species, particularly pyridinic-N, in tuning the electronic structure and reducing the reaction barrier of the Pt/C catalyst, thus greatly enhancing HER performance. This study provides valuable insights for the development of advanced edge-N-dominated carbon supports.</div></div>","PeriodicalId":22081,"journal":{"name":"Surfaces and Interfaces","volume":"56 ","pages":"Article 105499"},"PeriodicalIF":5.7,"publicationDate":"2024-11-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142707370","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

Unveiling the role of metal-doped BNC2 monolayer for selective gas adsorption: A DFT investigation

IF 5.7 2区材料科学

Surfaces and Interfaces Pub Date : 2024-11-24 DOI: 10.1016/j.surfin.2024.105481

Audomsak Sripothongnack, Watcharin Teeranattapong, Aroon Ananchuensook , Thanasee Thanasarnsurapong, Jiraroj T-Thienprasert, Chatchawal Wongchoosuk, Pakpoom Reunchan

{"title":"Unveiling the role of metal-doped BNC2 monolayer for selective gas adsorption: A DFT investigation","authors":"Audomsak Sripothongnack, Watcharin Teeranattapong, Aroon Ananchuensook , Thanasee Thanasarnsurapong, Jiraroj T-Thienprasert, Chatchawal Wongchoosuk, Pakpoom Reunchan","doi":"10.1016/j.surfin.2024.105481","DOIUrl":"10.1016/j.surfin.2024.105481","url":null,"abstract":"<div><div>Developing effective gas sensors is crucial for environmental monitoring, safety, and industrial applications. Two-dimensional (2D) materials are increasingly investigated as gas-sensing platforms due to their high surface-to-volume ratios and tunable electronic properties. In this study, we utilize density functional theory (DFT) to investigate the gas-sensing properties of the BNC<sub>2</sub> monolayer (ML), focusing on the adsorption of CO, CO<sub>2</sub>, NO, NO<sub>2</sub>, and HCN on pristine and metal-doped (Li, Mg, and Al) BNC<sub>2</sub>. Our results reveal that all doped metal atoms are strongly bound to the BNC<sub>2</sub> surface, though slightly protruding from the plane. Among the dopants, Al-doped BNC<sub>2</sub> exhibits the strongest interaction with gas molecules, particularly NO and NO<sub>2</sub>, while Mg-doped BNC<sub>2</sub> shows a balanced interaction, making it highly suitable for selective gas sensing. Li-doped BNC<sub>2</sub>, in contrast, demonstrates weaker interactions, leading to faster desorption times. The charge transfer analysis indicates that most gas molecules act as charge acceptors, with NO and NO<sub>2</sub> showing significant electron gain from Mg- and Al-doped surfaces. Additionally, recovery time calculations suggest that metal doping significantly enhances gas-sensing performance compared to pristine BNC<sub>2</sub>, particularly for NO and NO<sub>2</sub> detection. This work underscores the versatility of metal-doped BNC<sub>2</sub> monolayers, both in gas sensing and gas capture, contributing to the development of advanced sensing technologies and environmental sustainability solutions.</div></div>","PeriodicalId":22081,"journal":{"name":"Surfaces and Interfaces","volume":"56 ","pages":"Article 105481"},"PeriodicalIF":5.7,"publicationDate":"2024-11-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142742923","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