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One-pot construction of highly active defective g-C3N4 via hydrogen bond of the biomass for the improvement of CO2 conversion
IF 5.7 2区 材料科学
Surfaces and Interfaces Pub Date : 2024-11-28 DOI: 10.1016/j.surfin.2024.105537
Leizhi Zheng , Yang Xu , Chenyang Huang , Jia Liu , Lei Zhou , Chengbao Liu
{"title":"One-pot construction of highly active defective g-C3N4 via hydrogen bond of the biomass for the improvement of CO2 conversion","authors":"Leizhi Zheng ,&nbsp;Yang Xu ,&nbsp;Chenyang Huang ,&nbsp;Jia Liu ,&nbsp;Lei Zhou ,&nbsp;Chengbao Liu","doi":"10.1016/j.surfin.2024.105537","DOIUrl":"10.1016/j.surfin.2024.105537","url":null,"abstract":"<div><div>Graphitic carbon nitride (g-C<sub>3</sub>N<sub>4</sub>) containing conjugated tri-s-triazine units has a high abundance of amine and guanidine groups, which are ideal for the application of CO<sub>2</sub> conversion. However, absolute g-C<sub>3</sub>N<sub>4</sub> is inherently scarce in Lewis base sites, which leads to low catalytic activities. In this study, we present a simple and green method to in situ construct chrysanthemum stalk-derived porous carbon/ highly active defective g-C<sub>3</sub>N<sub>4</sub> (PC/g-C<sub>3</sub>N<sub>4</sub>) through hydrogen bond, increasing the surface area and a high density of Lewis base sites. The chrysanthemum stalk contains cellulose, hemicellulose and lignin, which possess a significant number of hydroxyl functional groups and drain channels, thereby providing more hydrogen bonding for highly active defective g-C<sub>3</sub>N<sub>4</sub>. The XPS spectra revealed that, in comparison to PC/g-C<sub>3</sub>N<sub>4</sub>–1 and PC/ g-C<sub>3</sub>N<sub>4</sub>–2.5, PC/g-C<sub>3</sub>N<sub>4</sub>–2 exhibited a higher C-NH<sub>2</sub> content at the edge of the nitrogen element. PC/g-C<sub>3</sub>N<sub>4</sub>–2 had a high specific surface area to expose more active sites for absorbing CO<sub>2</sub>. The quantification of the base sites is determined by the peak area of the thermal programmed desorption of CO<sub>2</sub> and is 229.6 μmol/g for PC/g-C<sub>3</sub>N<sub>4</sub>–2. PC/g-C<sub>3</sub>N<sub>4</sub>–2 demonstrated excellent catalytic activity in the cycloaddition with hierarchical pores. The yield of cyclic carbonate was up to 99% with a selectivity of 99% under mild solvent-free conditions. The mechanistic studies indicate that PC/g-C<sub>3</sub>N<sub>4</sub>–2 not only captured CO<sub>2</sub>, but also provided hydrogen bonds to activate the oxygen atom of epichlorohydrin (ECH). It is our contention that the multifunctional organic-inorganic hybrid materials have considerable potential for the production of cyclic carbonate.</div></div>","PeriodicalId":22081,"journal":{"name":"Surfaces and Interfaces","volume":"56 ","pages":"Article 105537"},"PeriodicalIF":5.7,"publicationDate":"2024-11-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142743545","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
Enhanced catalytic activity of i-MXenes for CO2 reduction reaction by ordered metal atomic vacancies: A DFT study
IF 5.7 2区 材料科学
Surfaces and Interfaces Pub Date : 2024-11-28 DOI: 10.1016/j.surfin.2024.105535
Huichun Xue, Yitong Chen, Lin Zhu, An Du
{"title":"Enhanced catalytic activity of i-MXenes for CO2 reduction reaction by ordered metal atomic vacancies: A DFT study","authors":"Huichun Xue,&nbsp;Yitong Chen,&nbsp;Lin Zhu,&nbsp;An Du","doi":"10.1016/j.surfin.2024.105535","DOIUrl":"10.1016/j.surfin.2024.105535","url":null,"abstract":"<div><div>Developing efficient catalysts to convert CO<sub>2</sub> into value-added products is important for mitigating the greenhouse effect and energy shortage. MXene materials are regarded as promising catalysts owing to their unique two-dimensional structure and superior conductivity. Recently, several i-MXenes (M<sub>1.33</sub>C(OH)<sub>2</sub>, M = V, Mo, W) with ordered metal vacancies have been synthesized. Their performance in catalyzing CO<sub>2</sub>RR is also highly anticipated. Using density functional theory calculations, we systematically investigate the catalytic performances of −OH-terminated i-MXenes. V<sub>1.33</sub>C(OH)<sub>2</sub>, Mo<sub>1.33</sub>C(OH)<sub>2</sub>, and W<sub>1.33</sub>C(OH)<sub>2</sub> are predicted to have low limiting potentials of −0.32, −0.39, and −0.15 V, respectively. Among these materials, W<sub>1.33</sub>C(OH)<sub>2</sub> is considered as a promising catalyst, with not only high catalytic activity but also high selectivity. Compared with traditional MXenes (M<sub>2</sub>C(OH)<sub>2</sub>), the increased catalytic activity is attributed to the strong O−H bond produced by metal vacancies, which prevents H from detaching from O to form low-energy species with intermediates.</div></div>","PeriodicalId":22081,"journal":{"name":"Surfaces and Interfaces","volume":"56 ","pages":"Article 105535"},"PeriodicalIF":5.7,"publicationDate":"2024-11-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142756931","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
Zinc-manganese bimetallic sulfides anchored on the surface of corn stalk carbon used as the anode of lithium ion batteries
IF 5.7 2区 材料科学
Surfaces and Interfaces Pub Date : 2024-11-28 DOI: 10.1016/j.surfin.2024.105541
Kaifeng Yu , Xinyi Wang , Ling Liu , Kexin Zhang , Xiaofeng Wang , Ce Liang
{"title":"Zinc-manganese bimetallic sulfides anchored on the surface of corn stalk carbon used as the anode of lithium ion batteries","authors":"Kaifeng Yu ,&nbsp;Xinyi Wang ,&nbsp;Ling Liu ,&nbsp;Kexin Zhang ,&nbsp;Xiaofeng Wang ,&nbsp;Ce Liang","doi":"10.1016/j.surfin.2024.105541","DOIUrl":"10.1016/j.surfin.2024.105541","url":null,"abstract":"<div><div>Transition metal sulfide, as a type of anode material for lithium-ion batteries, has been widely concerned by researchers because of its high theoretical capacity and good electrochemical performance. However, with the insertion and deintercalation of lithium ions during the reaction, unstable volume changes constrain the electrochemical properties of the negative electrode materials. In this paper, a novel ZnMn<sub>2</sub>S<sub>4</sub>/corn stalk carbon composite was prepared. After 100 cycles at a current density of 0.2C (1C = 784 mAhg<sup>-1</sup>), it has a specific discharge capacity of 1015.2 mAhg<sup>-1</sup>. It is worth noting that the lithium ion storage capacity of the negative electrode material shows an upward trend with the increase of the number of charge and discharge cycles. The capacity was increased to 898.1 mAhg<sup>-1</sup> after 1000 cycles of charge and discharge at a current density of 2C. This excellent performance improvement is mainly due to the synergistic interaction of corn stalk carbon and ZnMn<sub>2</sub>S<sub>4</sub> particles, which promotes charge transfer and reduces volume change. This work provides a method for preparing high-efficiency anode materials for lithium-ion batteries.</div></div>","PeriodicalId":22081,"journal":{"name":"Surfaces and Interfaces","volume":"56 ","pages":"Article 105541"},"PeriodicalIF":5.7,"publicationDate":"2024-11-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142742913","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
Multiple crosslinked alkyl ketene dimer-based superhydrophobic coating for structurally robust waterproof cellulosic paper
IF 5.7 2区 材料科学
Surfaces and Interfaces Pub Date : 2024-11-28 DOI: 10.1016/j.surfin.2024.105539
Chao Li, Tongtong Yun, Yehan Tao, Jie Lu, Jinwen Hu, Jian Du, Haisong Wang
{"title":"Multiple crosslinked alkyl ketene dimer-based superhydrophobic coating for structurally robust waterproof cellulosic paper","authors":"Chao Li,&nbsp;Tongtong Yun,&nbsp;Yehan Tao,&nbsp;Jie Lu,&nbsp;Jinwen Hu,&nbsp;Jian Du,&nbsp;Haisong Wang","doi":"10.1016/j.surfin.2024.105539","DOIUrl":"10.1016/j.surfin.2024.105539","url":null,"abstract":"<div><div>The instability of traditional superhydrophobic coating severely restricted the practical application of cellulosic paper in our daily life. Herein, a sort of novel structurally robust waterproof cellulosic paper was elaborately designed via the facile coating alkyl ketene dimer (AKD)/dodecyltrimethoxysilane (DTMS)/silica nanoparticle dispersion (SiO<sub>2</sub>). Originating from the coupling reaction between DTMS and SiO<sub>2</sub> and the adsorption of DTMS on AKD emulsion latex, the growth direction of AKD was regulated and AKD/DTMS/SiO<sub>2</sub> coating layer was formed. The outermost SiO<sub>2</sub> with relatively dense structure effectively prevent the permeation of moisture into the inside of coating. During 20∼160 °C, the coated paper still remained highly superhydrophobic surface with water contact angle (WCA) &gt;160°. Moreover, the inorganic SiO<sub>2</sub> layer endowed the superhydrophobic paper with satisfied chemical and mechanical stability. Various beverages (<em>e.g.</em> milk, yogurt, honey and other edible liquids) could not be adhered onto the surface of superhydrophobic paper, indicating the great potential application as packaging materials. Our findings not only provided a new perspective to design the structurally robust superhydrophobic coating, but also boosted the application of cellulosic fibers in food packaging to replace traditional plastic.</div></div>","PeriodicalId":22081,"journal":{"name":"Surfaces and Interfaces","volume":"56 ","pages":"Article 105539"},"PeriodicalIF":5.7,"publicationDate":"2024-11-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142742910","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
Coordination engineering of B/N-doped graphene with phosphorus-transition metal diatomic catalysts for enhanced oxygen bifunctionality electrocatalysis
IF 5.7 2区 材料科学
Surfaces and Interfaces Pub Date : 2024-11-27 DOI: 10.1016/j.surfin.2024.105532
Bo Yang , Yu Jin , Lala Tian , Xuefei Liu , Mingqiang Liu , Wenjun Xiao , Xiangyu Wu , Jiajin Ge , YanChun Li , Abuduwayiti Aierken , Gang Wang , Degui Wang , Zhen Wang , Yan Wu , Wei Deng , Changsong Gao , Jinshun Bi
{"title":"Coordination engineering of B/N-doped graphene with phosphorus-transition metal diatomic catalysts for enhanced oxygen bifunctionality electrocatalysis","authors":"Bo Yang ,&nbsp;Yu Jin ,&nbsp;Lala Tian ,&nbsp;Xuefei Liu ,&nbsp;Mingqiang Liu ,&nbsp;Wenjun Xiao ,&nbsp;Xiangyu Wu ,&nbsp;Jiajin Ge ,&nbsp;YanChun Li ,&nbsp;Abuduwayiti Aierken ,&nbsp;Gang Wang ,&nbsp;Degui Wang ,&nbsp;Zhen Wang ,&nbsp;Yan Wu ,&nbsp;Wei Deng ,&nbsp;Changsong Gao ,&nbsp;Jinshun Bi","doi":"10.1016/j.surfin.2024.105532","DOIUrl":"10.1016/j.surfin.2024.105532","url":null,"abstract":"<div><div>The design of highly active and cost-effective bifunctional catalysts for oxygen evolution (OER) and oxygen reduction (ORR) reactions is critical for advancing energy storage and conversion, yet significant challenges remain. Inspired by the efficient bifunctionality of graphene-based single-atom and diatomic catalysts in OER/ORR, we designed 42 structural of TMPX<sub>4</sub>@graphene (X = B, N; TM = V-Pt) and A-B<sub>N</sub>, and assessed their OER and ORR catalytic performance using density functional theory (DFT). The sum of overpotentials (η<sub>sum</sub> = η<sub>OER</sub> + η<sub>ORR</sub>) was identified as an effective descriptor for predicting the bifunctional catalytic properties of the TMPX<sub>4</sub>@graphene system. The transferred electron count and d-orbital occupation of Co atoms were identified as key sources of catalytic activity in OER and ORR, as determined through Bader charge analysis and partial density of states (PDOS). Finally, constant potential method (CPM) calculations showed that CoPB<sub>4</sub>@graphene exhibits excellent catalytic activity under alkaline conditions, with ORR and OER overpotentials of 0.86 V and 1.38 V, respectively. This study highlights the importance of rationally designing the local coordination environment by regulating boron content to enhance catalytic activity. It further provides insights into the rational design of stable and efficient catalysts by considering electrode potential and pH effects in electrocatalytic systems.</div></div>","PeriodicalId":22081,"journal":{"name":"Surfaces and Interfaces","volume":"56 ","pages":"Article 105532"},"PeriodicalIF":5.7,"publicationDate":"2024-11-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142743546","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
Thermal boundary conductance enhancement of the Si/diamond interface via atomic transition strategy
IF 5.7 2区 材料科学
Surfaces and Interfaces Pub Date : 2024-11-27 DOI: 10.1016/j.surfin.2024.105522
Xinlong Zhao , Yongfeng Qu , Ningkang Deng , Jin Yuan , Wenbo Hu , Zhaoyang Zhang , Hongxing Wang
{"title":"Thermal boundary conductance enhancement of the Si/diamond interface via atomic transition strategy","authors":"Xinlong Zhao ,&nbsp;Yongfeng Qu ,&nbsp;Ningkang Deng ,&nbsp;Jin Yuan ,&nbsp;Wenbo Hu ,&nbsp;Zhaoyang Zhang ,&nbsp;Hongxing Wang","doi":"10.1016/j.surfin.2024.105522","DOIUrl":"10.1016/j.surfin.2024.105522","url":null,"abstract":"<div><div>Developing multi-chip systems introduces significant thermal management challenges, due to dense vertical stacking and interconnections. Specifically, the increased number of interfaces within the heat conduction path of the chips significantly impedes the effective heat transfer. This study utilizes a series of molecular dynamics simulations to explore how the structure and atomic composition at interfaces affect their thermal conduction abilities. This study initially reveals substantial differences in thermal conduction capabilities between Si/Diamond, SiC/Diamond, and Diamond/Diamond interfaces. Further investigations focus on interfaces between different structures of SiC and diamond, clearly identifying the atomic composition and structure at the interface as key factors influencing thermal boundary conductance (TBC). Based on these findings, the study proposes a strategy for atomic transition that involves inserting SiC into the Si/Diamond interface. Under optimal thickness conditions for the SiC transition layer, a significant increase in theoretical TBC is achieved, from 477.1 MW/m²K to 701.1 MW/m²K, which is twice the value predicted by the existing diffusive mismatch model (DMM) for Si/Diamond interfaces. Lastly, through the developed 3D IC model, the study examines the impact of TBC variations on the peak temperature of the entire device, thereby further emphasizing the importance of enhancing interface thermal conduction capabilities. This series provides strategic guidance for thermal management in 3D ICs and offers a theoretical basis for chip design and material selection.</div></div>","PeriodicalId":22081,"journal":{"name":"Surfaces and Interfaces","volume":"56 ","pages":"Article 105522"},"PeriodicalIF":5.7,"publicationDate":"2024-11-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142743539","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
Research on the dynamic characteristics of micro-scale droplet impact 微尺度液滴撞击动态特性研究
IF 5.7 2区 材料科学
Surfaces and Interfaces Pub Date : 2024-11-26 DOI: 10.1016/j.surfin.2024.105514
Zeyu Kong , Kun Zhang , Zexiang Yan , Zhaoyang Ou , Yalin Tang , Honglong Chang , Weizheng Yuan , Xianglian Lv , Yang He
{"title":"Research on the dynamic characteristics of micro-scale droplet impact","authors":"Zeyu Kong ,&nbsp;Kun Zhang ,&nbsp;Zexiang Yan ,&nbsp;Zhaoyang Ou ,&nbsp;Yalin Tang ,&nbsp;Honglong Chang ,&nbsp;Weizheng Yuan ,&nbsp;Xianglian Lv ,&nbsp;Yang He","doi":"10.1016/j.surfin.2024.105514","DOIUrl":"10.1016/j.surfin.2024.105514","url":null,"abstract":"<div><div>Micro-scale droplet impact behavior is widely observed and holds critical significance in various fields such as inkjet printing, anti-icing, and spray cooling. However, current research has primarily focused on millimeter-scale droplets, leading to a lack of understanding regarding the dynamics of micro-scale droplets. To address this gap, our research systematically analyzed the impact and rebound behaviors of droplets of various sizes on microstructur surfaces, revealing the significant influence of droplet size on dynamic characteristics. The results revealed that micro-scale droplets exhibit markedly distinct morphological evolution during spreading, contraction, and rebound compared to millimeter-scale droplets. As droplet size decreases, the minimum rebound velocity threshold significantly increases, contact time extends substantially, and viscous dissipation becomes the primary energy loss mechanism in micro-scale droplets, resulting in a dramatic decrease in the restitution coefficient. Based on energy balance analysis, we developed a theoretical model to characterize the restitution coefficient of micro-scale droplets, demonstrating strong concordance with the experimental results. This research provides novel insights into the dynamic behavior of micro-scale droplets and offers theoretical support for surface design in diverse applications such as biomedical printing, aircraft anti-icing, and electronic device cooling.</div></div>","PeriodicalId":22081,"journal":{"name":"Surfaces and Interfaces","volume":"56 ","pages":"Article 105514"},"PeriodicalIF":5.7,"publicationDate":"2024-11-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142721009","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
First-principles study on thermodynamic stability and electronic structures of the ferroelectric binary HfO2 and ZrO2 (001) polar surfaces
IF 5.7 2区 材料科学
Surfaces and Interfaces Pub Date : 2024-11-26 DOI: 10.1016/j.surfin.2024.105523
Jin Yuan, Jian-Qing Dai, Miao-Wei Zhao, Yun-Ya Zhong, Da-Wei Deng
{"title":"First-principles study on thermodynamic stability and electronic structures of the ferroelectric binary HfO2 and ZrO2 (001) polar surfaces","authors":"Jin Yuan,&nbsp;Jian-Qing Dai,&nbsp;Miao-Wei Zhao,&nbsp;Yun-Ya Zhong,&nbsp;Da-Wei Deng","doi":"10.1016/j.surfin.2024.105523","DOIUrl":"10.1016/j.surfin.2024.105523","url":null,"abstract":"<div><div>Using the reliable first-principles thermodynamic method, the relative stability and electronic states of ferroelectric binary HfO<sub>2</sub> and ZrO<sub>2</sub> (001) polar surfaces with different stoichiometry are comprehensively investigated. The results predict that the thermodynamically preferred surface termination is the O<sub>4</sub>-(Hf or Zr)<sub>2</sub>- for both the HfO<sub>2</sub>/ZrO<sub>2</sub> positively (<em>Z</em>+) and negatively (<em>Z</em>−) polar surfaces under most chemical environmental conditions, which is in same oxygen content as each other, providing convenient and feasible strategy for designing high-performance devices based on HfO<sub>2</sub> (or ZrO<sub>2</sub>) ferroelectric dielectric. In addition, the surface morphology, atomic geometries, and electronic states of HfO<sub>2</sub> and ZrO<sub>2</sub> (001) polar surfaces show evident dependence on polarization direction. There exists significant difference in the polar surface atomic relaxations, electronic band structures, work functions, and compensating charges between the <em>Z</em>+ and <em>Z</em>− polar surfaces of ferroelectric HfO<sub>2</sub>/ZrO<sub>2</sub>. In other words, the surface properties of HfO<sub>2</sub>/ZrO<sub>2</sub> <em>Z</em>± polar surfaces are strongly revised by the partially occupied surface electronic states induced by the polar surface terminations. Our study is of great significance for the design and development of the next generation of high-performance and energy-efficient field-effect nanodevices based on HfO<sub>2</sub> (or ZrO<sub>2</sub>) ferroelectric dielectric.</div></div>","PeriodicalId":22081,"journal":{"name":"Surfaces and Interfaces","volume":"56 ","pages":"Article 105523"},"PeriodicalIF":5.7,"publicationDate":"2024-11-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142742907","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
Exploring contaminants and analyte adsorption on functionalized porous silicon: Insights from a combined theoretical and experimental approach
IF 5.7 2区 材料科学
Surfaces and Interfaces Pub Date : 2024-11-26 DOI: 10.1016/j.surfin.2024.105480
T.G. Díaz-Rodríguez , E. Eduardo Antunez , Christian A. Celaya , Angel Gómez Coronel , Juan Pablo Castrejón Martínez , Vivechana Agarwal , Jesús Muñiz
{"title":"Exploring contaminants and analyte adsorption on functionalized porous silicon: Insights from a combined theoretical and experimental approach","authors":"T.G. Díaz-Rodríguez ,&nbsp;E. Eduardo Antunez ,&nbsp;Christian A. Celaya ,&nbsp;Angel Gómez Coronel ,&nbsp;Juan Pablo Castrejón Martínez ,&nbsp;Vivechana Agarwal ,&nbsp;Jesús Muñiz","doi":"10.1016/j.surfin.2024.105480","DOIUrl":"10.1016/j.surfin.2024.105480","url":null,"abstract":"<div><div>Porous Silicon (PSi) holds significant promise in the realm of biosensor fabrication, due to its biocompatibility, large surface area, ease of fabrication and surface modification. The majority of the studies in the literature are experimental, primarily emphasizing phenomenological aspect and lack a theoretical understanding of the processes involved. This study adopts a systematic theoretical approach that employs density functional theory (DFT) to examine PSi models functionalized with –O and –OH groups. Using 3-aminopropyltrimethoxysilane (APTMS) and (3-aminopropyl)triethoxysilane (APTES) as probes for interaction with PSi, the interplay between this system and analytes is explored considering some typical organic molecules such as caffeine (CF), paracetamol (PC), methylene blue (MB), and astaxanthin (ASX). The interactions between PSi and the silanes are of a covalent nature, whereas the attraction among the silanes and contaminants leans towards electrostatic forces, aided by van der Waals interactions. Theoretical absorption spectra indicated that the shifts in intensity help to identify analytes/contaminants, as they are related to the degree of pore functionalization. This modeling gained further clarity through experimental monitoring performed through reflective interference fast Fourier transform spectroscopy and validation using X-ray photoelectron spectroscopy measurements on porous silicon films. In addition to the fundamental understanding of the functionalization processes, this combined theoretical-experimental approach establishes groundwork for futuristic studies in the field of porous silicon based chemical/bio-sensors and tailoring/designing novel materials for enhanced selectivity towards the desired analytes.</div></div>","PeriodicalId":22081,"journal":{"name":"Surfaces and Interfaces","volume":"56 ","pages":"Article 105480"},"PeriodicalIF":5.7,"publicationDate":"2024-11-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142743541","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}
引用次数: 0
Engineering functional groups of ZnMn2O4/GO composite nanofibers for efficient and stable supercapacitors
IF 5.7 2区 材料科学
Surfaces and Interfaces Pub Date : 2024-11-26 DOI: 10.1016/j.surfin.2024.105517
Chen Zhang , Dongsheng Chen , Yixin Luo , Yiming Yuan , Ying Wang , Zuobao Yang
{"title":"Engineering functional groups of ZnMn2O4/GO composite nanofibers for efficient and stable supercapacitors","authors":"Chen Zhang ,&nbsp;Dongsheng Chen ,&nbsp;Yixin Luo ,&nbsp;Yiming Yuan ,&nbsp;Ying Wang ,&nbsp;Zuobao Yang","doi":"10.1016/j.surfin.2024.105517","DOIUrl":"10.1016/j.surfin.2024.105517","url":null,"abstract":"<div><div>Spinel ZnMn<sub>2</sub>O<sub>4</sub> (ZMO) is a promising supercapacitor materials due to its high theoretical capacity, non-toxic, and more environmental benefits. However, traditional ZMO suffers from poor conductivity and instability, limiting its performance. To address these issues, we incorporated graphene oxide (GO) into ZMO, forming mesoporous ZMO/GO nanofibers (NFs) with a large specific surface area via electrospinning and further annealing. GO doping introduces oxygen-containing functional groups that add active sites for ion adsorption and increase electrode conductivity, as confirmed by COMSOL simulations, showing a rise in maximum current density from 6976 A m<sup>−2</sup> to 15705 A m<sup>−2</sup>. The NF structure also prevents GO aggregation, enhancing ion transport and stabilizing ZMO. Consequently, the ZMO/GO3 electrode achieves a high specific capacitance (1489.5 F g<sup>−1</sup> at 1 A g<sup>−1</sup> with 0.3 wt% GO) and excellent electrochemical performance. The asymmetric supercapacitor (ZMO/GO3//AC) with activated carbon achieves an energy density of 22.04 Wh kg<sup>−1</sup> at 799.84 W kg<sup>−1</sup> and retains 91.3 % capacitance after 5000 cycles at 5 A g<sup>−1</sup>, capable of powering an LED. This approach underscores ZMO's potential for high-power supercapacitor applications.</div></div>","PeriodicalId":22081,"journal":{"name":"Surfaces and Interfaces","volume":"56 ","pages":"Article 105517"},"PeriodicalIF":5.7,"publicationDate":"2024-11-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142742920","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
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