ACS Applied Electronic Materials最新文献_第7页

PETA Polymer/Graphene Composite Film-Enabled Optical Microcavity Relative Humidity Sensor for Respiratory Monitoring 用于呼吸监测的 PETA 聚合物/石墨烯复合膜光学微腔相对湿度传感器

IF 4.3 3区材料科学

ACS Applied Electronic Materials Pub Date : 2024-09-18 DOI: 10.1021/acsaelm.4c0132310.1021/acsaelm.4c01323

Senpeng Zhang, Bo Dong*, Zhuojun Wang, Zongyu Chen, Tianyu Wei, Junxiong Zheng and Pofeng Lin,

{"title":"PETA Polymer/Graphene Composite Film-Enabled Optical Microcavity Relative Humidity Sensor for Respiratory Monitoring","authors":"Senpeng Zhang, Bo Dong*, Zhuojun Wang, Zongyu Chen, Tianyu Wei, Junxiong Zheng and Pofeng Lin, ","doi":"10.1021/acsaelm.4c0132310.1021/acsaelm.4c01323","DOIUrl":"https://doi.org/10.1021/acsaelm.4c01323https://doi.org/10.1021/acsaelm.4c01323","url":null,"abstract":"A relative humidity (RH) sensor based on pentaerythritol tetraacrylate polymer and graphene oxide (PETA/GO) composite film with an optical microcavity is presented. The PETA/GO composite film serves as both an internal reflective surface and a moisture-sensitive film for the optical microcavity, which effectively enhances the interaction between light and ambient humidity changes and improves the sensitivity and response speed of the sensor. The composite film-enabled sensor can be used for high-performance human respiratory monitoring. Experimental results show that the sensor has a humidity sensitivity of −288.2 pm/%RH over an RH range of 14.5%–59.4%, with the response time and recovery time of 1.84 and 1.85 s, respectively. The sensor has the advantages of a compact structure, high sensitivity, good repeatability and stability, and fast response time. Therefore, it has potential applications in the medical, biological, and industrial fields related to RH measurement and monitoring.","PeriodicalId":3,"journal":{"name":"ACS Applied Electronic Materials","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142517792","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

Enhancing Stray Magnetic Energy Harvesting with Flexible PVDF/CoFe2O4 Electrospun Fiber Composite Magneto-Mechano-Electric Generators 利用柔性 PVDF/CoFe2O4 电纺丝纤维复合磁力机械发电装置增强杂散磁能收集能力

IF 4.7 3区材料科学

ACS Applied Electronic Materials Pub Date : 2024-09-18 DOI: 10.1021/acsaelm.4c01173

Durga Prasad Pabba, Nayak Ram, J. Kaarthik, Naveen Kumar Pabba, Annapureddy Venkateswarlu

{"title":"Enhancing Stray Magnetic Energy Harvesting with Flexible PVDF/CoFe2O4 Electrospun Fiber Composite Magneto-Mechano-Electric Generators","authors":"Durga Prasad Pabba, Nayak Ram, J. Kaarthik, Naveen Kumar Pabba, Annapureddy Venkateswarlu","doi":"10.1021/acsaelm.4c01173","DOIUrl":"https://doi.org/10.1021/acsaelm.4c01173","url":null,"abstract":"This study introduces a highly flexible, vertically installed electrospun PVDF/CoFe2O4 composite-based Magneto-Mechano-Electric (MME) generator designed to capture and utilize environmental stray magnetic noise, a prevalent form of waste energy from electrical power transmission systems. We fabricated highly flexible, freestanding magnetoelectric composite electrospun fibers by combining piezoelectric PVDF polymer and magnetostrictive CoFe2O4. XRD and FTIR analyses confirmed a significant enhancement in the ferroelectric β-phase content, reaching 86% with the incorporation of CoFe2O4. The electrostatic interaction mechanism between PVDF and CoFe2O4 was explained and validated through Zeta potential and XPS analyses. The developed MME generator demonstrated a high output voltage and power density of 12.1 V and 174 μW/m2, respectively, under a low AC magnetic field of 6 Oe. The detailed mechanism of energy generation in the MME device has been explained. The fabricated MME device also demonstrated the highest magnetoelectric voltage coefficient (αMME) value of 224 V cm–1 Oe–1, even in the absence of a magnetic bias DC field. The MME generator has demonstrated stable output harvesting performance across 50,000 testing cycles. This MME generator efficiently harvested low and weak parasitic magnetic noise from various electrical appliances, such as dryers, kettles, and iron boxes, thereby enabling a remote power supply to consumer electronics.","PeriodicalId":3,"journal":{"name":"ACS Applied Electronic Materials","volume":null,"pages":null},"PeriodicalIF":4.7,"publicationDate":"2024-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142261088","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

Tuning the Photophysical and Photochemical Properties of Rare-Earth Cluster-Based Metal–Organic Frameworks 调节稀土簇基金属有机框架的光物理和光化学特性

IF 4.7 3区材料科学

ACS Applied Electronic Materials Pub Date : 2024-09-18 DOI: 10.1021/acsaelm.4c01188

Hudson A. Bicalho, Lavinia A. Trifoi, Victor Quezada-Novoa, Ashlee J. Howarth

{"title":"Tuning the Photophysical and Photochemical Properties of Rare-Earth Cluster-Based Metal–Organic Frameworks","authors":"Hudson A. Bicalho, Lavinia A. Trifoi, Victor Quezada-Novoa, Ashlee J. Howarth","doi":"10.1021/acsaelm.4c01188","DOIUrl":"https://doi.org/10.1021/acsaelm.4c01188","url":null,"abstract":"The design and synthesis of luminescent and photoactive metal–organic frameworks (MOFs) are of interest from both a fundamental and application standpoint. Luminescent and photoactive MOFs can be designed to have photophysical properties similar to those of other materials, with the added benefit of possessing a large surface area and high porosity. The incorporation of lanthanoids within cluster-based MOF metal nodes coupled with the strategic utilization of conjugated organic linkers allows for the design of materials with unique and highly tunable photophysical and photochemical properties. This Spotlight on Applications highlights our efforts in the development of various luminescent and photochemically active rare-earth (RE) cluster-based MOFs as well as the potential applications of these materials. The interplay between lanthanoid elements and organic linkers in MOFs is crucial toward the design and synthesis of RE-MOFs with tailored photophysical and photochemical properties. The paper focuses on methods for tuning the luminescent properties of RE-MOFs via the antenna effect, resulting in either metal-based, linker-based, or dual metal- and linker-based luminescence. Furthermore, strategies for producing singlet oxygen by the incorporation of photosensitizers in RE-MOFs are discussed. Through this work, we aim to shine light on the diversity of the structure, function, and potential applications of RE-MOFs.","PeriodicalId":3,"journal":{"name":"ACS Applied Electronic Materials","volume":null,"pages":null},"PeriodicalIF":4.7,"publicationDate":"2024-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142261086","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

Pd-Doped RuO2: A Promising Electrode Material with Battery–Supercapacitor Hybrid Characteristics 掺钯 RuO2：具有电池-超级电容器混合特性的前景看好的电极材料

IF 4.7 3区材料科学

ACS Applied Electronic Materials Pub Date : 2024-09-18 DOI: 10.1021/acsaelm.4c01014

Surajit Sardar, Rimjhim Yadav, Jai Dev, Surinder P. Singh, Pallavi Kushwaha

{"title":"Pd-Doped RuO2: A Promising Electrode Material with Battery–Supercapacitor Hybrid Characteristics","authors":"Surajit Sardar, Rimjhim Yadav, Jai Dev, Surinder P. Singh, Pallavi Kushwaha","doi":"10.1021/acsaelm.4c01014","DOIUrl":"https://doi.org/10.1021/acsaelm.4c01014","url":null,"abstract":"Supercapacitors have emerged as promising energy storage devices due to their high power density, rapid charging/discharging rates, and long cycle life. Ruthenium dioxide (RuO2) is a promising material for supercapacitor electrodes due to its excellent electrical conductivity and pseudocapacitive behavior. Here, we synthesize Ru1–xPdxO2 (x = 0, 0.05, 0.10, and 0.17) by a solid-state route, expecting to alter the electronic structure and specific capacitance with Pd doping. The X-ray diffraction (XRD) analysis suggests that all prepared samples are formed in the desired composition, showing that the crystallite size increases successively with increasing Pd concentration. Cyclic voltammetry (CV) measurements demonstrate that the systematic substitution of 17% Pd in RuO2 contributes to enhancing specific capacitance by ∼15 times (∼1163 F/g) in comparison to parent RuO2 (∼79 F/g), indicating its superior charge storage ability. Further, the decay in specific capacitance with increasing scan rate is only 5% (x = 0.17) in comparison to undoped RuO2, indicating the higher stability of the electrode. The CV of Ru1–xPdxO2 (x = 0.17) exhibits both Faradaic and capacitive electrochemical processes at the electrode/electrolyte interface, suggesting hybrid battery–supercapacitor characteristics. Ru1–xPdxO2 (x = 0.17) represents a promising electrode material for hybrid battery–supercapacitors, offering synergistic enhancements in specific capacitance and stability.","PeriodicalId":3,"journal":{"name":"ACS Applied Electronic Materials","volume":null,"pages":null},"PeriodicalIF":4.7,"publicationDate":"2024-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142260864","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

Temperature Dependence Strategy for Achieving Enhanced Reflow-Capable MRAM with a Multi-Interface Structure 利用多接口结构实现增强型回流焊适应性 MRAM 的温度相关性策略

IF 4.7 3区材料科学

ACS Applied Electronic Materials Pub Date : 2024-09-18 DOI: 10.1021/acsaelm.4c01337

Yihui Sun, Fantao Meng, Yaohua Wang

{"title":"Temperature Dependence Strategy for Achieving Enhanced Reflow-Capable MRAM with a Multi-Interface Structure","authors":"Yihui Sun, Fantao Meng, Yaohua Wang","doi":"10.1021/acsaelm.4c01337","DOIUrl":"https://doi.org/10.1021/acsaelm.4c01337","url":null,"abstract":"In terms of practical applications, a performance bottleneck with spin-transfer-torque magnetic random-access memory (STT-MRAM) devices is evident at varying temperatures, notably with respect to data retention at warm temperatures and endurance under cold conditions. Effective strategies to enhance the STT efficiency should be targeted at broadening the applicable temperature range. In this study, multi-interface structured and optimized materials have been incorporated in the magnetic tunnel junction (MTJ) free layer to augment perpendicular magnetic anisotropy (PMA) and mitigate temperature dependence. The thermal stability factor of the MRAM test chip exceeded 40 at 260 °C, which is sufficiently high for 5× solder reflow. Moreover, the endurance was retained for 2 × 107 cycles at room temperature. The enhanced PMA is effective in augmenting the read margin (TMR/Rp_CV), surpassing 30, a value that exceeds the typical sense amplifier (SA) requirement. These findings demonstrate significant potential for multi-interface MTJ and can serve as the basis for establishing an evaluation system for future spintronic chips.","PeriodicalId":3,"journal":{"name":"ACS Applied Electronic Materials","volume":null,"pages":null},"PeriodicalIF":4.7,"publicationDate":"2024-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142261082","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

PETA Polymer/Graphene Composite Film-Enabled Optical Microcavity Relative Humidity Sensor for Respiratory Monitoring 用于呼吸监测的 PETA 聚合物/石墨烯复合膜光学微腔相对湿度传感器

IF 4.7 3区材料科学

ACS Applied Electronic Materials Pub Date : 2024-09-18 DOI: 10.1021/acsaelm.4c01323

Senpeng Zhang, Bo Dong, Zhuojun Wang, Zongyu Chen, Tianyu Wei, Junxiong Zheng, Pofeng Lin

引用次数: 0

High Performance MXene/MnCo2O4 Supercapacitor Device for Powering Small Robotics 为小型机器人供电的高性能 MXene/MnCo2O4 超级电容器装置

IF 4.7 3区材料科学

ACS Applied Electronic Materials Pub Date : 2024-09-18 DOI: 10.1021/acsaelm.4c01204

Nanasaheb M. Shinde, Martin Pumera

{"title":"High Performance MXene/MnCo2O4 Supercapacitor Device for Powering Small Robotics","authors":"Nanasaheb M. Shinde, Martin Pumera","doi":"10.1021/acsaelm.4c01204","DOIUrl":"https://doi.org/10.1021/acsaelm.4c01204","url":null,"abstract":"The development of advanced energy storage devices is critical for various applications including robotics and portable electronics. The energy storage field faces significant challenges in designing devices that can operate effectively for extended periods while maintaining exceptional electrochemical performance. Supercapacitors, which bridge the gap between batteries and conventional capacitors, offer a promising solution due to their high power density and rapid charge–discharge capabilities. This study focuses on the fabrication and evaluation of a MXene/MnCo2O4 nanocomposite supercapacitor electrode using a simple and cost-effective electrodeposition method on a copper substrate. The MXene/MnCo2O4 nanocomposite exhibits superior electrochemical properties, including a specific capacitance of 668 F g–1, high energy density (35 Wh kg–1), and excellent cycling stability (94.6% retention over 5000 cycles). The combination of MXene and MnCo2O4 enhances the redox activity, electronic conductivity, and structural integrity of the electrode. An asymmetric supercapacitor device, incorporating MXene/MnCo2O4 as the positive electrode and Bi2O3 as the negative electrode, demonstrates remarkable performance in powering small robotics and small electronics. This work underscores the potential of MXene-based nanocomposites for high-performance supercapacitor applications, paving the way for future advancements in energy storage technologies.","PeriodicalId":3,"journal":{"name":"ACS Applied Electronic Materials","volume":null,"pages":null},"PeriodicalIF":4.7,"publicationDate":"2024-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142261089","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

Enhancing Stray Magnetic Energy Harvesting with Flexible PVDF/CoFe2O4 Electrospun Fiber Composite Magneto-Mechano-Electric Generators 利用柔性 PVDF/CoFe2O4 电纺丝纤维复合磁力机械发电装置增强杂散磁能收集能力

IF 4.3 3区材料科学

ACS Applied Electronic Materials Pub Date : 2024-09-18 DOI: 10.1021/acsaelm.4c0117310.1021/acsaelm.4c01173

Durga Prasad Pabba*, Nayak Ram, J. Kaarthik, Naveen Kumar Pabba and Annapureddy Venkateswarlu*,

{"title":"Enhancing Stray Magnetic Energy Harvesting with Flexible PVDF/CoFe2O4 Electrospun Fiber Composite Magneto-Mechano-Electric Generators","authors":"Durga Prasad Pabba*, Nayak Ram, J. Kaarthik, Naveen Kumar Pabba and Annapureddy Venkateswarlu*, ","doi":"10.1021/acsaelm.4c0117310.1021/acsaelm.4c01173","DOIUrl":"https://doi.org/10.1021/acsaelm.4c01173https://doi.org/10.1021/acsaelm.4c01173","url":null,"abstract":"This study introduces a highly flexible, vertically installed electrospun PVDF/CoFe2O4 composite-based Magneto-Mechano-Electric (MME) generator designed to capture and utilize environmental stray magnetic noise, a prevalent form of waste energy from electrical power transmission systems. We fabricated highly flexible, freestanding magnetoelectric composite electrospun fibers by combining piezoelectric PVDF polymer and magnetostrictive CoFe2O4. XRD and FTIR analyses confirmed a significant enhancement in the ferroelectric β-phase content, reaching 86% with the incorporation of CoFe2O4. The electrostatic interaction mechanism between PVDF and CoFe2O4 was explained and validated through Zeta potential and XPS analyses. The developed MME generator demonstrated a high output voltage and power density of 12.1 V and 174 μW/m2, respectively, under a low AC magnetic field of 6 Oe. The detailed mechanism of energy generation in the MME device has been explained. The fabricated MME device also demonstrated the highest magnetoelectric voltage coefficient (αMME) value of 224 V cm–1 Oe–1, even in the absence of a magnetic bias DC field. The MME generator has demonstrated stable output harvesting performance across 50,000 testing cycles. This MME generator efficiently harvested low and weak parasitic magnetic noise from various electrical appliances, such as dryers, kettles, and iron boxes, thereby enabling a remote power supply to consumer electronics.","PeriodicalId":3,"journal":{"name":"ACS Applied Electronic Materials","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142517788","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

Unraveling the Contribution of Cationic and Anionic Redox in Na-Rich Cathode Materials through First-Principles Calculations 通过第一原理计算揭示富 Na 阴极材料中阳离子和阴离子氧化还原作用的贡献

IF 4.7 3区材料科学

ACS Applied Electronic Materials Pub Date : 2024-09-17 DOI: 10.1021/acsaelm.4c01199

Priti Singh, Adithya Maurya K R, Mudit Dixit

{"title":"Unraveling the Contribution of Cationic and Anionic Redox in Na-Rich Cathode Materials through First-Principles Calculations","authors":"Priti Singh, Adithya Maurya K R, Mudit Dixit","doi":"10.1021/acsaelm.4c01199","DOIUrl":"https://doi.org/10.1021/acsaelm.4c01199","url":null,"abstract":"The low specific capacity of sodium-ion batteries (SIBs) limits their practical use in high-capacity energy storage devices. Recently, cumulative cationic and anionic redox reactions have been identified as promising approaches to achieving high capacity in SIBs. However, the excess oxidation of labile oxygen during anionic redox leads to structural degradation and voltage hysteresis in Na-rich cathode materials. In this work, we employ first-principles density functional theory (DFT) calculations to elucidate the contributions of cationic and anionic redox reactions in a prototype Na-rich cathode material (Na2RuO3) across different voltage windows. Additionally, we utilized machine learning interatomic potentials (MLIPs), CHGNet and MACE-MP-0, to illustrate the phase transitions at varying degrees of deintercalation in Na2RuO3. To understand the redox chemistry of this material, we investigated the electronic structures, the O2 binding energies, the bond covalency, and the local magnetic moments. Our study demonstrates that the strongly constrained and appropriately normed (SCAN) functional outperforms PBE and PBE + U methods across all voltage ranges within the operating window. Furthermore, our computed electrochemical potentials with the SCAN functional are in agreement with the available experimental data. Additionally, by incorporating a series of Hubbard U values (U = 2, 4, 5 eV), we highlight the importance and accuracy of suitable U parameters depending on the element of interest. Our results indicate that in Na2RuO3, cationic redox is primarily dominant despite it being a Na-rich material. Moreover, we demonstrate that CHGNet and MACE-MP-0 MLIPs can be effectively used to prescreen Na-rich cathode materials with reasonable accuracy for their electrochemical properties.","PeriodicalId":3,"journal":{"name":"ACS Applied Electronic Materials","volume":null,"pages":null},"PeriodicalIF":4.7,"publicationDate":"2024-09-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142261087","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

Unraveling the Contribution of Cationic and Anionic Redox in Na-Rich Cathode Materials through First-Principles Calculations 通过第一原理计算揭示富 Na 阴极材料中阳离子和阴离子氧化还原作用的贡献

IF 4.3 3区材料科学

ACS Applied Electronic Materials Pub Date : 2024-09-17 DOI: 10.1021/acsaelm.4c0119910.1021/acsaelm.4c01199

Priti Singh, Adithya Maurya K R and Mudit Dixit*,

{"title":"Unraveling the Contribution of Cationic and Anionic Redox in Na-Rich Cathode Materials through First-Principles Calculations","authors":"Priti Singh, Adithya Maurya K R and Mudit Dixit*, ","doi":"10.1021/acsaelm.4c0119910.1021/acsaelm.4c01199","DOIUrl":"https://doi.org/10.1021/acsaelm.4c01199https://doi.org/10.1021/acsaelm.4c01199","url":null,"abstract":"The low specific capacity of sodium-ion batteries (SIBs) limits their practical use in high-capacity energy storage devices. Recently, cumulative cationic and anionic redox reactions have been identified as promising approaches to achieving high capacity in SIBs. However, the excess oxidation of labile oxygen during anionic redox leads to structural degradation and voltage hysteresis in Na-rich cathode materials. In this work, we employ first-principles density functional theory (DFT) calculations to elucidate the contributions of cationic and anionic redox reactions in a prototype Na-rich cathode material (Na2RuO3) across different voltage windows. Additionally, we utilized machine learning interatomic potentials (MLIPs), CHGNet and MACE-MP-0, to illustrate the phase transitions at varying degrees of deintercalation in Na2RuO3. To understand the redox chemistry of this material, we investigated the electronic structures, the O2 binding energies, the bond covalency, and the local magnetic moments. Our study demonstrates that the strongly constrained and appropriately normed (SCAN) functional outperforms PBE and PBE + U methods across all voltage ranges within the operating window. Furthermore, our computed electrochemical potentials with the SCAN functional are in agreement with the available experimental data. Additionally, by incorporating a series of Hubbard U values (U = 2, 4, 5 eV), we highlight the importance and accuracy of suitable U parameters depending on the element of interest. Our results indicate that in Na2RuO3, cationic redox is primarily dominant despite it being a Na-rich material. Moreover, we demonstrate that CHGNet and MACE-MP-0 MLIPs can be effectively used to prescreen Na-rich cathode materials with reasonable accuracy for their electrochemical properties.","PeriodicalId":3,"journal":{"name":"ACS Applied Electronic Materials","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-09-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142551763","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