ACS Materials Letters最新文献_第9页

Electron Cloud Density Modulation in Three-Dimensional Porphyrin-Based Covalent Organic Frameworks for Enhanced Photocatalytic CO2 Reduction 三维卟啉基共价有机框架的电子云密度调制增强光催化CO2还原

IF 9.6 1区化学

ACS Materials Letters Pub Date : 2025-03-04 DOI: 10.1021/acsmaterialslett.5c0013910.1021/acsmaterialslett.5c00139

Dayang Cheng, Longyi Ding, Chengtao Gong, Liyan Zhang*, Lili Ma, Yongwu Peng* and Guozan Yuan*,

{"title":"Electron Cloud Density Modulation in Three-Dimensional Porphyrin-Based Covalent Organic Frameworks for Enhanced Photocatalytic CO2 Reduction","authors":"Dayang Cheng, Longyi Ding, Chengtao Gong, Liyan Zhang*, Lili Ma, Yongwu Peng* and Guozan Yuan*, ","doi":"10.1021/acsmaterialslett.5c0013910.1021/acsmaterialslett.5c00139","DOIUrl":"https://doi.org/10.1021/acsmaterialslett.5c00139https://doi.org/10.1021/acsmaterialslett.5c00139","url":null,"abstract":"Covalent organic frameworks (COFs), with their tunable structures and defined active sites, hold promise for photocatalytic reduction of CO2 reduction. Systematic modulation of linker electron cloud density represents a critical strategy for optimizing the catalytic performance of COF-based photocatalysts, yet this approach faces several challenges. In this work, we employed 8-connected porphyrin as a building block to synthesize three distinct three-dimensional (3D) COF materials through the adjustment of the length and functional groups of the biconnected units. The synthesized 3D COFs exhibited varying catalytic activities for photocatalytic CO2 conversion. Notably, COF-3-Co, which incorporates the benzimidazole unit (BFBie), demonstrated the best CO production yield and selectivity. Combined experimental and theoretical investigations revealed that the high electron cloud density of the BFBie unit effectively facilitated electron transfer, thereby significantly enhancing the photocatalytic activity. The findings presented herein provide valuable insights into the rational design and synthesis of efficient COF-based photocatalysts for the reduction of CO2.","PeriodicalId":19,"journal":{"name":"ACS Materials Letters","volume":"7 4","pages":"1235–1241 1235–1241"},"PeriodicalIF":9.6,"publicationDate":"2025-03-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143785045","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Reconfiguration of Electrostatic Interactions within an Ultramicroporous Metal–Organic Framework Enables CO2 Separation 超微孔金属-有机框架内静电相互作用的重新配置使CO2分离成为可能

IF 9.6 1区化学

ACS Materials Letters Pub Date : 2025-03-04 DOI: 10.1021/acsmaterialslett.4c0255110.1021/acsmaterialslett.4c02551

Mingyuan Jiang, Jialang Hu, Yonggang Zhang, Yuhan Chen, Lvming Jin, Yuan Chen, Yuhan Lai, Rajamani Krishna, Peng Hu* and Hongbing Ji*,

{"title":"Reconfiguration of Electrostatic Interactions within an Ultramicroporous Metal–Organic Framework Enables CO2 Separation","authors":"Mingyuan Jiang, Jialang Hu, Yonggang Zhang, Yuhan Chen, Lvming Jin, Yuan Chen, Yuhan Lai, Rajamani Krishna, Peng Hu* and Hongbing Ji*, ","doi":"10.1021/acsmaterialslett.4c0255110.1021/acsmaterialslett.4c02551","DOIUrl":"https://doi.org/10.1021/acsmaterialslett.4c02551https://doi.org/10.1021/acsmaterialslett.4c02551","url":null,"abstract":"Developing highly efficient adsorbents for CO2 separation is significant in solving environmental challenges, but the trade-off between regenerability and selectivity undoubtedly limits their practical applications. Here, an ultramicroporous zinc metal–organic framework (Zn-MOF, termed as 1a) with decent CO2-affinity pore cavities is synthesized to enhance electrostatic interactions between CO2 and the pore surface for efficient CO2 purification from CO2/N2 and CO2/CH4 binary gas mixtures, in which the reconfiguration of electrostatic interactions within the 1a leads to a lower desorption temperature and high regenerability. Single-component gas adsorption isotherms indicate that 1a possesses a higher CO2 capacity of 33.7/62.1 cm3 g–1 (0.1/1 bar) at 298 K. Theoretical calculations suggest that the framework is electrostatically compatible with CO2 and can boost CO2 separation through multiple electrostatic interactions. Further, highly efficient separations of CO2/CH4 and CO2/N2 have been achieved and verified by column breakthrough tests.","PeriodicalId":19,"journal":{"name":"ACS Materials Letters","volume":"7 4","pages":"1242–1249 1242–1249"},"PeriodicalIF":9.6,"publicationDate":"2025-03-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143784877","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Immobilized Gold Nanoparticles on a Glass-Based Scaffold for Direct Solar-Driven H2 from Water Vapor 固定化金纳米颗粒在玻璃基支架上用于直接从水蒸气中获得太阳能驱动的H2

IF 9.6 1区化学

ACS Materials Letters Pub Date : 2025-03-04 DOI: 10.1021/acsmaterialslett.4c0254510.1021/acsmaterialslett.4c02545

Riya Haldar, Noah Jacob, Gadudhula Ganesh, Kaustuv Chatterjee, Indrajeet Mandal, Anustup Chakraborty, Keya Haldar, Prabir Pal, Goutam Kishore Gupta, N. M. Anoop Krishnan, Manohar Chirumamilla, Mallikarjuna Rao Motapothula*, Eswaraiah Varrla* and Amarnath R. Allu*,

{"title":"Immobilized Gold Nanoparticles on a Glass-Based Scaffold for Direct Solar-Driven H2 from Water Vapor","authors":"Riya Haldar, Noah Jacob, Gadudhula Ganesh, Kaustuv Chatterjee, Indrajeet Mandal, Anustup Chakraborty, Keya Haldar, Prabir Pal, Goutam Kishore Gupta, N. M. Anoop Krishnan, Manohar Chirumamilla, Mallikarjuna Rao Motapothula*, Eswaraiah Varrla* and Amarnath R. Allu*, ","doi":"10.1021/acsmaterialslett.4c0254510.1021/acsmaterialslett.4c02545","DOIUrl":"https://doi.org/10.1021/acsmaterialslett.4c02545https://doi.org/10.1021/acsmaterialslett.4c02545","url":null,"abstract":"Solar-driven green hydrogen (H2) production through photocatalytic water splitting is a promising solution to combat climate change. A key challenge lies in developing photocatalyst materials capable of efficiently splitting water vapor under practical conditions. In this study, we present a photocatalytic system based on gold nanoparticles immobilized on a glass-based porous scaffold through reactive metal support interactions. This structure exhibits a high solar-to-hydrogen (STH) conversion efficiency of 2.2% under simulated solar light. Long-term cycling tests demonstrate stable H2 evolution, with observed declines in efficiency caused by surface hydroxyl and carboxyl group formation, although it is effectively restored through plasma treatment. These findings provide valuable insights into the design of robust and efficient photocatalytic materials, advancing the potential path for scalable commercial applications.","PeriodicalId":19,"journal":{"name":"ACS Materials Letters","volume":"7 4","pages":"1228–1234 1228–1234"},"PeriodicalIF":9.6,"publicationDate":"2025-03-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143784878","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Simultaneously Modulating Solvation and Water Structure for High-Performance Antifreezing n-Type Liquid Thermocells 同时调节高性能防冻n型液体热电池的溶剂化和水结构

IF 9.6 1区化学

ACS Materials Letters Pub Date : 2025-03-03 DOI: 10.1021/acsmaterialslett.4c0219310.1021/acsmaterialslett.4c02193

Qiangqiang Huang, Yuchi Chen, Congliang Huang, Ronggui Yang* and Xin Qian*,

{"title":"Simultaneously Modulating Solvation and Water Structure for High-Performance Antifreezing n-Type Liquid Thermocells","authors":"Qiangqiang Huang, Yuchi Chen, Congliang Huang, Ronggui Yang* and Xin Qian*, ","doi":"10.1021/acsmaterialslett.4c0219310.1021/acsmaterialslett.4c02193","DOIUrl":"https://doi.org/10.1021/acsmaterialslett.4c02193https://doi.org/10.1021/acsmaterialslett.4c02193","url":null,"abstract":"Emerging ionic thermoelectric (i-TE) modules consisting of p–n liquid thermocell arrays provide compact and cost-effective ways to achieve low-grade heat harvesting. Despite exciting progress in p-type thermocells, high-performance n-type thermocells remain underdeveloped. Here we present an n-type liquid thermocell with a cosolvent antifreezing electrolyte showing enhanced thermopower, record-high efficiency and power density, and the capability to harness both low-grade heat and subfreezing coldness. Acetonitrile is used as the cosolvent molecule with water that can selectively pair with the reduced metal ion only and simultaneously disrupts the water structure. By tailoring these molecular interactions, we achieved a record-high Carnot-relative efficiency of 1.9% among reported n-type thermocells, and a power density of 5.5 W/m2 at the hot/cold temperatures of 69.8 °C and −19.5 °C, respectively. Our work marks an important advancement in i-TE technology in terms of both molecular insights and the preparation of high-performance n-type liquid thermocells for low-grade heat harvesting.","PeriodicalId":19,"journal":{"name":"ACS Materials Letters","volume":"7 4","pages":"1219–1227 1219–1227"},"PeriodicalIF":9.6,"publicationDate":"2025-03-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143785042","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Efficient Fabrication of High-Capacity Silicon Composite Anodes for All-Solid-State Lithium-Ion Batteries 全固态锂离子电池用高容量硅复合阳极的高效制备

IF 9.6 1区化学

ACS Materials Letters Pub Date : 2025-03-03 DOI: 10.1021/acsmaterialslett.5c0006810.1021/acsmaterialslett.5c00068

Do-Hyeon Kim, Sung-Hwan Noh, Yoon-Cheol Ha, Do Geun Lee, Joong Tark Han*, Jeong-Hee Choi* and Cheol-Min Park*,

{"title":"Efficient Fabrication of High-Capacity Silicon Composite Anodes for All-Solid-State Lithium-Ion Batteries","authors":"Do-Hyeon Kim, Sung-Hwan Noh, Yoon-Cheol Ha, Do Geun Lee, Joong Tark Han*, Jeong-Hee Choi* and Cheol-Min Park*, ","doi":"10.1021/acsmaterialslett.5c0006810.1021/acsmaterialslett.5c00068","DOIUrl":"https://doi.org/10.1021/acsmaterialslett.5c00068https://doi.org/10.1021/acsmaterialslett.5c00068","url":null,"abstract":"Silicon is a promising anode material for all-solid-state Li-ion batteries (ASSLIBs), due to its high capacity; however, it suffers from considerable volume expansion (>300%) during cycling, resulting in poor capacity retention, low areal capacities, and low rate capabilities. To address these issues, we propose a μSi/SWCNT/LPSCl composite that effectively coats micrometer-sized Si (μSi) particles with Li6PS5Cl and single-walled carbon nanotubes (SWCNTs). This composite improved electrical and ionic conductivities, suppressed interface decomposition between μSi and the Li6PS5Cl solid electrolyte during cycling, and mitigated volume expansion to prevent cracks and contact loss. The μSi/SWCNT/LPSCl anode shows a high initial capacity (2974 mAh g–1 at a 0.1 C rate) and stable retention for 400 cycles. Furthermore, a full cell with this anode and a LiNi0.8Co0.1Mn0.1O2 cathode exhibited excellent reversibility and stable cycling performance. We anticipate this study will provide a solution for high-performance Si-based anodes in ASSLIBs.","PeriodicalId":19,"journal":{"name":"ACS Materials Letters","volume":"7 4","pages":"1211–1218 1211–1218"},"PeriodicalIF":9.6,"publicationDate":"2025-03-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143785038","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

The Numerous Materials Challenges Related to Post-Li-Ion Batteries 与后锂离子电池相关的众多材料挑战

IF 9.6 1区化学

ACS Materials Letters Pub Date : 2025-03-03 DOI: 10.1021/acsmaterialslett.5c0028510.1021/acsmaterialslett.5c00285

Claire Villevieille*,

引用次数: 0

Rapid Synthesis of Ultramicroporous Potassium-Pyrenetetracarboxylate Framework with Confined-Space-Charge-Driving CO2 Capture 限制空间电荷驱动CO2捕集的超微孔甲酰基四羧酸钾框架的快速合成

IF 9.6 1区化学

ACS Materials Letters Pub Date : 2025-02-27 DOI: 10.1021/acsmaterialslett.4c0250410.1021/acsmaterialslett.4c02504

Li-Qiu Yang, Jia Yu, Jun-Ting Lv, Chen-Chen Xing, Ying Wang, Wen-Yu Yuan and Quan-Guo Zhai*,

{"title":"Rapid Synthesis of Ultramicroporous Potassium-Pyrenetetracarboxylate Framework with Confined-Space-Charge-Driving CO2 Capture","authors":"Li-Qiu Yang, Jia Yu, Jun-Ting Lv, Chen-Chen Xing, Ying Wang, Wen-Yu Yuan and Quan-Guo Zhai*, ","doi":"10.1021/acsmaterialslett.4c0250410.1021/acsmaterialslett.4c02504","DOIUrl":"https://doi.org/10.1021/acsmaterialslett.4c02504https://doi.org/10.1021/acsmaterialslett.4c02504","url":null,"abstract":"Upgrading and optimizing carbon capture technology and materials may significantly enhance the development of industry. Herein, a specific confined-space-charge-driving CO2 capture strategy is pioneered in a MOF adsorbent, SNNU-117, an anionic potassium-pyrenetetracarboxylate complex obtained via a simple, mild, rapid, and scalable salting-out method. As expected, the regularly shaped ultramicropores (about 3.6 Å) comparable to those of CO2 molecules effectively restrict gas molecule reorientation, while the multiple active protons on the pore surface provide a positive electrostatic potential for polarized oxygen in CO2 molecules. Such synergy between pore size and electrostatic potential clearly promotes the CO2 adsorption and separation performance. Under 298 K, 1 bar, SNNU-117 exhibits high affinity for CO2 with exceptional IAST selectivity of CO2/C2H2 (2744), CO2/N2 (6.3 × 104), and CO2/CH4 (5.6 × 106) surpassing nearly all MOF adsorbents. Density functional theory (DFT) calculation, Grand Canonical Monte Carlo (GCMC) simulation, and dynamic breakthrough experiments further support the specific confined-space-charge-driving CO2 capture ability of SNNU-117.","PeriodicalId":19,"journal":{"name":"ACS Materials Letters","volume":"7 4","pages":"1203–1210 1203–1210"},"PeriodicalIF":9.6,"publicationDate":"2025-02-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143784945","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Spectroscopic Visualization of Polarons and Intervalence Charge Transfer in MoO3–x Nanostructures Via Defect Engineering 基于缺陷工程的MoO3-x纳米结构中极化子和价间电荷转移的光谱可视化

IF 9.6 1区化学

ACS Materials Letters Pub Date : 2025-02-25 DOI: 10.1021/acsmaterialslett.4c0142910.1021/acsmaterialslett.4c01429

Ravindra Kumar Nitharwal, Anubhab Sahoo, Vivek Kumar, M. S. Ramachandra Rao, Tejendra Dixit* and Sivarama Krishnan*,

{"title":"Spectroscopic Visualization of Polarons and Intervalence Charge Transfer in MoO3–x Nanostructures Via Defect Engineering","authors":"Ravindra Kumar Nitharwal, Anubhab Sahoo, Vivek Kumar, M. S. Ramachandra Rao, Tejendra Dixit* and Sivarama Krishnan*, ","doi":"10.1021/acsmaterialslett.4c0142910.1021/acsmaterialslett.4c01429","DOIUrl":"https://doi.org/10.1021/acsmaterialslett.4c01429https://doi.org/10.1021/acsmaterialslett.4c01429","url":null,"abstract":"The emergence of quasiparticles in interacting matter is a fundamental aspect of contemporary physics, driving the pursuit of novel particles or phenomena that could shed light on mechanisms and improve photocatalytic and photoelectrocatalytic efficiency of MoO3. This work extensively studied structural, vibrational, and optical properties and lattice distortions by oxygen defects in MoO3–x nanostructures. An additional Raman mode (∼1003 cm-1) that appeared in α-MoO3 nanobelts due to oxygen vacancies is also related to the morphology and crystallite size. Coupling between lattice distortions and charge carriers emerged as a polaron band (∼561 nm) in h-MoO3 nanorods, red-shifted owing to Coulomb interactions during lattice relaxation. Color center formation substantiated redshift, and the crystal field effect explained visible region photoluminescence where intervalence charge transfer (IVCT) exhibited a large Stokes shift. Time-resolved photoluminescence investigations of IVCT and near-band-edge emissions provide a platform to develop future optoelectronic devices with much faster speed and response time.","PeriodicalId":19,"journal":{"name":"ACS Materials Letters","volume":"7 4","pages":"1195–1202 1195–1202"},"PeriodicalIF":9.6,"publicationDate":"2025-02-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143784942","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Lithium Antiperovskite-Derived Glass Solid Electrolytes 锂反钙钛矿衍生的玻璃固体电解质

IF 9.6 1区化学

ACS Materials Letters Pub Date : 2025-02-25 DOI: 10.1021/acsmaterialslett.4c0257810.1021/acsmaterialslett.4c02578

Emily Milan, Gregory J. Rees, Aaron Phillips, Cristian Cano, Yi Wei, Hua Guo, Steve Feller and Mauro Pasta*,

{"title":"Lithium Antiperovskite-Derived Glass Solid Electrolytes","authors":"Emily Milan, Gregory J. Rees, Aaron Phillips, Cristian Cano, Yi Wei, Hua Guo, Steve Feller and Mauro Pasta*, ","doi":"10.1021/acsmaterialslett.4c0257810.1021/acsmaterialslett.4c02578","DOIUrl":"https://doi.org/10.1021/acsmaterialslett.4c02578https://doi.org/10.1021/acsmaterialslett.4c02578","url":null,"abstract":"In this paper, we report the synthesis of Li2OHX (X = Br, Cl)-based glasses. These glasses were found to be challenging to synthesize, requiring extreme cooling rates achievable only by a twin-roll quench process. As has been speculated for antiperovskite-derived glasses, indications of improved lithium-ion dynamics are observed. Notably, spin–lattice relaxation nuclear magnetic resonance spectroscopy reveals a higher hopping frequency and significantly lower activation energy for Li2OHBr glasses (0.29 eV) compared to the crystalline Li2OHBr (0.39 eV). This may be attributable to the increased free volume in the glass samples (ρglass/ρcryst = 0.83) and a reduced ionic interaction of lithium ions with the glass structure. Despite these promising findings, the glasses were found to be unstable under pressure and crystallized in attempts to produce bulk samples for impedance measurements.","PeriodicalId":19,"journal":{"name":"ACS Materials Letters","volume":"7 4","pages":"1187–1194 1187–1194"},"PeriodicalIF":9.6,"publicationDate":"2025-02-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acsmaterialslett.4c02578","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143784941","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

sp2-sp3 Hybridized Carbons from Curved Carbon Precursors of Fullerenes and Single-Walled Carbon Nanotubes 富勒烯和单壁碳纳米管弯曲碳前体的sp2-sp3杂化碳

IF 9.6 1区化学

ACS Materials Letters Pub Date : 2025-02-25 DOI: 10.1021/acsmaterialslett.4c0226410.1021/acsmaterialslett.4c02264

Di Jin, Xinyang Li, Shicong Ding and Guochun Yang*,

{"title":"sp2-sp3 Hybridized Carbons from Curved Carbon Precursors of Fullerenes and Single-Walled Carbon Nanotubes","authors":"Di Jin, Xinyang Li, Shicong Ding and Guochun Yang*, ","doi":"10.1021/acsmaterialslett.4c0226410.1021/acsmaterialslett.4c02264","DOIUrl":"https://doi.org/10.1021/acsmaterialslett.4c02264https://doi.org/10.1021/acsmaterialslett.4c02264","url":null,"abstract":"sp2-sp3 hybridized carbons have garnered attention for their diverse configurations and tunable properties. However, the atomic-level transformation mechanism, particularly the precursor configurations and the six-membered (6-M) ring ratio, remains not fully understood. This study investigated the phase transformations of fullerenes (C20, C60, C70) and single-walled carbon nanotubes (SWCNTs) into sp2-sp3 hybridized carbon using molecular dynamics simulations. Fullerenes transform into amorphous carbon, while SWCNTs evolve into graphite-diamond hybrids with a semicoherent interface. Temperature controls product type, and pressure modulates sp3/sp2 ratio. A higher 6-M rings ratio in fullerene precursors increases the structural order manifested by graphite and diamond-like characteristics. A “pinning effect” caused by edge dislocations in SWCNTs facilitates the semicoherent interface formation by increasing the interlayer spacing and altering the stacking order of graphite. The proposed sp2-sp3 hybridized carbons demonstrate tunable mechanical properties. This study advances our understanding of the atomic-level mechanism underlying sp2-sp3 hybridized carbon transformations and their potential applications.","PeriodicalId":19,"journal":{"name":"ACS Materials Letters","volume":"7 4","pages":"1179–1186 1179–1186"},"PeriodicalIF":9.6,"publicationDate":"2025-02-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143784940","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0