FlatChem最新文献_第7页

Exploring magnetic space groups of Cr2N MXene and its connection to vibrational and electronic properties 探索 Cr2N MXene 的磁空间群及其与振动和电子特性的联系

IF 5.9 3区材料科学

FlatChem Pub Date : 2024-06-26 DOI: 10.1016/j.flatc.2024.100703

M.C Barrero-Moreno , A.M. Garay-Tapia

{"title":"Exploring magnetic space groups of Cr2N MXene and its connection to vibrational and electronic properties","authors":"M.C Barrero-Moreno , A.M. Garay-Tapia","doi":"10.1016/j.flatc.2024.100703","DOIUrl":"https://doi.org/10.1016/j.flatc.2024.100703","url":null,"abstract":"<div>The vibrational, electronic, and magnetic properties of two-dimensional <math><mrow><msub><mrow><mi>Cr</mi></mrow><mrow><mn>2</mn></mrow></msub><mi>N</mi></mrow></math> MXene were investigated. Two crystal cells (hexagonal and monoclinic) were considered with their respective magnetic space groups. In the absence of experimental data to fine-tune the <math><mrow><msub><mrow><mi>U</mi></mrow><mrow><mi>eff</mi></mrow></msub></mrow></math> (Hubbard correction), we utilized cell parameters and magnetic moment as a reference window, derived from meta-GGA calculations performed with the SCAN functional. A value of <math><mrow><msub><mrow><mi>U</mi></mrow><mrow><mi>eff</mi></mrow></msub></mrow></math> (1.25 eV) was determined, which does not overestimate the lattice parameters and magnetic moment values. Phonon scattering was calculated, and the vibrational modes were indexed. According to the density of states, the observed splitting in the <math><mrow><msub><mrow><mi>e</mi></mrow><mrow><mi>g</mi></mrow></msub></mrow></math> and <math><mrow><msub><mrow><mi>t</mi></mrow><mrow><mn>2</mn><mi>g</mi></mrow></msub></mrow></math> orbitals, and the crystal field analysis, we deduce that chromium in the MXene <math><mrow><msub><mrow><mi>Cr</mi></mrow><mrow><mn>2</mn></mrow></msub><mi>N</mi></mrow></math> predominantly adopts an octahedral coordination environment, a combination of octahedral and tetrahedral coordination results in the splitting of the d orbitals. Finally, using Monte Carlo simulation, the critical temperature (<math><mrow><msub><mrow><mi>T</mi></mrow><mrow><mi>c</mi></mrow></msub></mrow></math>) for each space group with different functionals was obtained.</div>","PeriodicalId":316,"journal":{"name":"FlatChem","volume":"47 ","pages":"Article 100703"},"PeriodicalIF":5.9,"publicationDate":"2024-06-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141543082","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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

Forming more and sharper sensing protrusions on graphene-based electrodes through annealing 通过退火在石墨烯基电极上形成更多更尖锐的传感突起

IF 5.9 3区材料科学

FlatChem Pub Date : 2024-06-26 DOI: 10.1016/j.flatc.2024.100707

Yijing Y. Stehle , Hayden Qualls , Rebecca Cortez , Sang Duang , Ivan Vlassiouk

引用次数: 0

Enhancing electrocatalytic hydrogen evolution performance through homogeneous deposition of 2H-Phase MoSe2 on Ti3C2Tx 通过在 Ti3C2Tx 上均质沉积 2H 相 MoSe2 提高电催化氢气进化性能

IF 5.9 3区材料科学

FlatChem Pub Date : 2024-06-26 DOI: 10.1016/j.flatc.2024.100705

Peihan Wang , Qing Zhang , Aiqing Fan , Lin Li , Dechao Geng , Wenping Hu

{"title":"Enhancing electrocatalytic hydrogen evolution performance through homogeneous deposition of 2H-Phase MoSe2 on Ti3C2Tx","authors":"Peihan Wang , Qing Zhang , Aiqing Fan , Lin Li , Dechao Geng , Wenping Hu","doi":"10.1016/j.flatc.2024.100705","DOIUrl":"https://doi.org/10.1016/j.flatc.2024.100705","url":null,"abstract":"<div>The interplay between catalytic agents and substrates in composite materials is crucial in the hydrogen evolution reaction (HER). However, maximizing the utilization of support carrier architectures and ensuring the uniform nucleation and growth of active nanocrystals are imperative for the enhancement of HER capabilities in composite nanomaterials. Herein, we demonstrate a homogeneous synthesis of oxygen-modified 2H-phase molybdenum diselenide nanocrystals on titanium carbide (denoted as MoSe2/O@Ti3C2Tx) to achieve an enhanced HER performance. The improved performance is ascribed to the organ-like structure of Ti3C2Tx, which offers numerous sites for anchoring MoSe2 nanocrystals, hence preventing their excessive aggregation and achieve uniform growth. Ultrathin MoSe2 crystals and Ti3C2Tx interact to reduce the energy barrier for water molecule dissociation, thus improving the catalytic performance for HER. The MoSe2/O@Ti3C2Tx catalyst exhibits outstanding HER performance under acidic conditions, achieving a Tafel slope of 82 mV dec-1 and a low overpotential of 121 mV at a current density of 10 mA cm−2, comparable to the best reported MoSe2-based nanocomposite catalysts. Durability assessments indicate sustained performance for a minimum duration of 10 h at a current density of 10 mA cm−2. This work lays the groundwork for the development of next-generation high-performance nanocomposite hydrogen evolution catalysts.</div>","PeriodicalId":316,"journal":{"name":"FlatChem","volume":"47 ","pages":"Article 100705"},"PeriodicalIF":5.9,"publicationDate":"2024-06-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141486992","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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

Adsorption behavior of Rh-VSe2 monolayer upon dissolved gases in transformer oil and the effect of applied electric field Rh-VSe2 单层对变压器油中溶解气体的吸附行为及外加电场的影响

IF 5.9 3区材料科学

FlatChem Pub Date : 2024-06-25 DOI: 10.1016/j.flatc.2024.100706

Jie Gao , Fangjie Chen , Chaowen Xue , Chencheng Hu , Long Lin

{"title":"Adsorption behavior of Rh-VSe2 monolayer upon dissolved gases in transformer oil and the effect of applied electric field","authors":"Jie Gao , Fangjie Chen , Chaowen Xue , Chencheng Hu , Long Lin","doi":"10.1016/j.flatc.2024.100706","DOIUrl":"https://doi.org/10.1016/j.flatc.2024.100706","url":null,"abstract":"<div>Dissolved gas analysis (DGA) in transformer oil is an effective method to monitor the operating status of transformers. Based on fundamental principles, the adsorption behavior of decomposed gases from transformer oil (CO, CH4, C2H2, C2H4, and C2H6) on intrinsic and Rh-doped VSe2 monolayers is examined. The adsorption structure, adsorption energy, charge transfer, density of state, electron density difference, work function, and desorption properties are discussed to evaluate the potential applications of VSe2 monolayers as scavengers and gas-sensing materials for transformer oil decomposed gases. The results show that Rh dopant can be stably adsorbed on the surface of VSe2 monolayer, and the minimum binding energy is −4.957 eV. The adsorption behavior of oil-dissolved gases on the intrinsic VSe2 monolayer is weak. The sensing performance of VSe2 monolayer for oil-dissolved gas molecules is significantly enhanced after the introduction of Rh dopant. The sensing performance of Rh-VSe2 monolayer for CO, C2H2, C2H4 and C2H6 gases is stronger than that of CH4. Furthermore, in order to improve the applicability of the Rh doped VSe2 monolayer for the detection of oil-dissolved gases molecules. The effect of electric field on the sensing properties of gas molecules on Rh doped VSe2 monolayers is also investigated. Finally, the desorption performance of the system is evaluated based on the transition state theory and Van’t-Hoff-Arrhenius expression. The findings of the study not only disclose the method by which the Rh doped VSe2 monolayer detects the breakdown gasses in transformer oil, but they also offer theoretical recommendations for the advancement of VSe2-based sensors and scavengers.</div>","PeriodicalId":316,"journal":{"name":"FlatChem","volume":"47 ","pages":"Article 100706"},"PeriodicalIF":5.9,"publicationDate":"2024-06-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141541225","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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

Quantum phase structural stability and switching in twist-graphenes 扭转石墨烯的量子相结构稳定性和切换

IF 5.9 3区材料科学

FlatChem Pub Date : 2024-06-20 DOI: 10.1016/j.flatc.2024.100702

Iu.A. Melchakova , G.T. Oyeniyi , D.R. Engelgardt , S.P. Polyutov , P.V. Avramov

{"title":"Quantum phase structural stability and switching in twist-graphenes","authors":"Iu.A. Melchakova , G.T. Oyeniyi , D.R. Engelgardt , S.P. Polyutov , P.V. Avramov","doi":"10.1016/j.flatc.2024.100702","DOIUrl":"https://doi.org/10.1016/j.flatc.2024.100702","url":null,"abstract":"<div>This study examines the electronic structure and potential energy surfaces of migration paths in various types of bilayer graphene. Using periodic boundary conditions, density functional theory (DFT), and the generalized gradient approximation (GGA) exchange–correlation functional, along with the nudged elastic band (NEB) method, to investigate the structural stability and dynamic equilibrium of twisted bilayer graphenes (TBGs) with twist angles of 13.2° and 21.8°. The results suggest that twist angles significantly impact atomic and electronic properties, including moiré patterns, superlattice periods, and interfragment distances, which in turn influence bilayer graphene strongly correlated electronic quantum states. This research elucidates the fundamental mechanisms of superlubricity and mutual migration pathways of graphene fragments in TBGs. The low migration barriers observed could facilitate transitions between different energy-related phases, which are determined by the lattice moiré patterns and the localization character of the electronic states, resulting in superlubricity. External mechanical factors may affect the quantum properties of TBGs, indicating potential applications in quantum computing and quantum sensing.</div>","PeriodicalId":316,"journal":{"name":"FlatChem","volume":"47 ","pages":"Article 100702"},"PeriodicalIF":5.9,"publicationDate":"2024-06-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141438793","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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

Interfacial Zn ion capture and desolvation engineering for high-performance Zn metal anode 用于高性能锌金属阳极的界面锌离子捕获和脱溶工程

IF 6.2 3区材料科学

FlatChem Pub Date : 2024-06-10 DOI: 10.1016/j.flatc.2024.100695

Jianyu Chen , Tian Kang , Fanlai Zhang , Xudong Chen , Xiaoshi Wang , Yanwen Ma , Jin Zhao

{"title":"Interfacial Zn ion capture and desolvation engineering for high-performance Zn metal anode","authors":"Jianyu Chen , Tian Kang , Fanlai Zhang , Xudong Chen , Xiaoshi Wang , Yanwen Ma , Jin Zhao","doi":"10.1016/j.flatc.2024.100695","DOIUrl":"https://doi.org/10.1016/j.flatc.2024.100695","url":null,"abstract":"<div>The uneven surface of planar zinc (Zn) metal anodes fundamentally reduces the electrochemical reversibility of aqueous Zn metal batteries due to dendritic growth. Herein, an interphase protection layer engineering is formed on the surface of the Zn metal anode through a solution-processed coating method. This interesting carbon layer, composed of carbon nanoparticles obtained from outer flame-derived candle soot (OFCS), exhibits excellent Zn ion capturing and storage capabilities, effectively reducing the accumulation of charge density on the Zn metal surface, providing a homogeneous Zn ion flux and inducing even Zn metal deposition. The OFCS@Zn can promote the desolvation of [Zn(H2O)6]2+ through strong interaction with Zn ions, mitigating corrosion and hydrogen evolution reactions. The multifunctional integration of the OFCS layer synergistically induces uniform Zn metal plating and inhibits side reactions. Consequently, in the OFCS @Zn | OFCS @Zn symmetric-cell tests, high-rate performance and deep charge/discharge capabilities are demonstrated. The OFCS@Zn anode-based pouch cell exhibits a high discharge capacity of 156.2 mAh g-1 and maintains a significant capacity retention rate of 95.4 % for 200 cycles at the current density of 1 A g-1, indicating its potential for enhanced battery stability and efficiency.</div>","PeriodicalId":316,"journal":{"name":"FlatChem","volume":"46 ","pages":"Article 100695"},"PeriodicalIF":6.2,"publicationDate":"2024-06-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141323043","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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

Exploiting in-plane anisotropy in Ta2NiSe5 spanning near to mid-infrared photodetection 利用 Ta2NiSe5 的面内各向异性实现近红外至中红外光探测

IF 6.2 3区材料科学

FlatChem Pub Date : 2024-06-07 DOI: 10.1016/j.flatc.2024.100694

Shicong Hou , Shi Zhang , Kening Xiao , Yunduo Zhang , Yuanfeng Wen , Libo Zhang , Xuguang Guo

{"title":"Exploiting in-plane anisotropy in Ta2NiSe5 spanning near to mid-infrared photodetection","authors":"Shicong Hou , Shi Zhang , Kening Xiao , Yunduo Zhang , Yuanfeng Wen , Libo Zhang , Xuguang Guo","doi":"10.1016/j.flatc.2024.100694","DOIUrl":"https://doi.org/10.1016/j.flatc.2024.100694","url":null,"abstract":"<div>Miniaturized and stabilized polarization-sensitive mid-Infrared photodetectors at room temperature are indispensable in fields ranging from medical diagnostics to military surveillance in the next-generation on-chip polarimeters. Emerging two-dimensional materials offer a promising avenue to fulfill these requirements, facilitated by their ease of integration onto complex structures, inherent in-plane anisotropic crystal structures that enhance polarization sensitivity, and robust quantum confinement effects that enable superior photodetection performance at room temperature. Here, we report the systematic investigation of polarization-dependent infrared photoresponse based on Ta2NiSe5, revealing significant anisotropy photocurrent with excellent stability at room temperature. Significantly, a large anisotropic ratio of Ta2NiSe5 ensures the polarization sensitivity achieves a ratio of 1.23 at 1550 nm. Moreover, at 4.6 μm, the device exhibits a peak photocurrent response of 1.16 A/W along the armchair orientation, with an anisotropy ratio of approximately 3.3. These findings not only enhance our understanding of the photophysical mechanisms in two-dimensional materials but also guide the optimization of photodetector design for enhanced performance.</div>","PeriodicalId":316,"journal":{"name":"FlatChem","volume":"46 ","pages":"Article 100694"},"PeriodicalIF":6.2,"publicationDate":"2024-06-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141294814","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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 in LGPS-type solid-state electrolytes for all-solid-state lithium batteries 全固态锂电池 LGPS 型固态电解质的界面工程学

IF 6.2 3区材料科学

FlatChem Pub Date : 2024-06-06 DOI: 10.1016/j.flatc.2024.100693

Shuai Jian , Hongda Li , Xiaobo Jia , Dailin Zhong , Boran Tao , Xiong He , Guofu Wang , Haixin Chang

引用次数: 0

A novel and promising Penta-Octa-Based silicon carbide semiconductor 一种新型、前景广阔的五辛基碳化硅半导体

IF 6.2 3区材料科学

FlatChem Pub Date : 2024-06-05 DOI: 10.1016/j.flatc.2024.100691

José A. S. Laranjeira , Nicolas F. Martins , Pablo A. Denis , Julio R. Sambrano

{"title":"A novel and promising Penta-Octa-Based silicon carbide semiconductor","authors":"José A. S. Laranjeira , Nicolas F. Martins , Pablo A. Denis , Julio R. Sambrano","doi":"10.1016/j.flatc.2024.100691","DOIUrl":"https://doi.org/10.1016/j.flatc.2024.100691","url":null,"abstract":"<div>Penta-octa-graphene (POG) consists of pentagonal and octagonal carbon rings, hosting type-I and type-II Dirac line nodes due to its sp2 and sp3 mixed bonds. Inorganic analogs of 2D carbon lattices have increased the potential applications and changed the main properties of carbon-based structures. Therefore, this work proposes penta-octa-graphene based on silicon carbide using DFT simulations. With a cohesive energy of −5.22 eV/atom, POG-Si5C4 is energetically viable in comparison with other silicon carbide-based monolayers. Phonon dispersion analysis confirms the POG-Si5C4 dynamical stability. MD simulations demonstrate that this new monolayer can withstand temperatures up to 1020 K. Electronic analysis indicates it is a semiconductor with an indirect band gap transition of 2.02 eV. The mechanical properties exhibit anisotropy, with Young’s modulus ranging from 38.65 to 99.47 N/m and an unusual negative Poisson’s ratio of −0.09. The band edge alignment suggests that POG-Si5C4 holds potential for hydrogen generation through photocatalytic water splitting. This research opens possibilities for designing inorganic penta-octa-based structures and provides insights for future experimental and theoretical studies focused on exploring and optimizing advanced silicon-carbide 2D materials.</div>","PeriodicalId":316,"journal":{"name":"FlatChem","volume":"46 ","pages":"Article 100691"},"PeriodicalIF":6.2,"publicationDate":"2024-06-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141289887","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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

MXene-based nanocomposite for electrochemical hydrogen evolution reaction: Experimental and theoretical advances 用于电化学氢进化反应的 MXene 基纳米复合材料：实验和理论进展

IF 6.2 3区材料科学

FlatChem Pub Date : 2024-06-05 DOI: 10.1016/j.flatc.2024.100692

Agam Pamungkas , Fida N. Rahmani , Fariz Ikramullah , St Mardiana , Grandprix T.M. Kadja

引用次数: 0