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Accuracy of DFT computed oxygen-vacancy formation energies and high-throughput search of solar thermochemical water-splitting compounds

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Physical Review materials 2023年第6期7卷 065403-065403页

作者： Bianca Baldassarri Jiangang He Xin Qian Emanuela Mastronardo Sean Griesemer Sossina M. Haile Christopher Wolverton Graduate Program in Applied Physics Northwestern University Evanston Illinois USA Department of Materials Science and Engineering Northwestern University Evanston Illinois USA

The enthalpy change involved in metal oxide reduction is a key quantity in various processes related to energy conversion and storage and is of particular interest for computational prediction. Often this prediction involves the simulation of a high-temperature reduction process with a 0-K methodology like density functional theory (DFT), and it is not infrequent for the high temperature and 0-K stable crystal structures to differ. This introduces a conundrum with regard to the choice of crystal structure to utilize in the computation, with approaches in the literature varying and experimental validation remaining scarce. In this work, we address both the crystal structure conundrum and the experimental validation, and then apply the insights we gain to guide a high-throughput search for new materials for solar thermochemical water-splitting applications. By computing the DFT+U oxygen-vacancy formation energy (ΔEvf) of a selection of ABO3 compounds and comparing different crystal structures for each composition, we highlight the issues that arise when the structure utilized in the computation is dynamically unstable at 0 K, namely the presence of an artificial lowering of ΔEvf, and the lack of convergence of ΔEvf with cell size. We solve these limitations by identifying and employing a suitable surrogate dynamically stable structure. We then validate the predictive power of our calculations against appositely generated experimental measurements of reduction enthalpy for a series of Hubbard U values, finding an accuracy ranging between 0.2–0.6 eV/O. In light of such conclusions, we revise and expand a previous a high-throughput DFT study on ABO3 perovskite oxides. We provide a list of candidate STCH materials, highlight trends with redox-active cation and structural distortion, and identify Mn4+, Mn3+, and Co3+ as the most promising redox-active cations.

关键词： Energy applications First-principles calculations Hydrogen energy

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Selectivity of CO_(2)reduction reaction to CO on the graphitic edge active sites of Fe-single-atom and dual-atom catalysts:A combined DFT and microkinetic modeling

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Carbon Resources Conversion 2024年第1期7卷 21-31页

作者： Ahmad Nuruddin Adhitya Gandaryus Saputro Arifin Luthfi Maulana Febdian Rusydi Fiki Taufik Akbar Hadi Teguh Yudistira Hermawan Kresno Dipojono Advanced Functional Materials Research Group Faculty of Industrial TechnologyInstitut Teknologi BandungJl.Ganesha No.10Bandung 40132Indonesia Research Center for Nanosciences and Nanotechnology Institut Teknologi BandungJl.Ganesha No.10Bandung 40132Indonesia Research Center for Quantum Engineering Design Department of PhysicsFaculty of Science and TechnologyUniversitas AirlanggaSurabaya 60115Indonesia Theoretical High Energy Physics Research Division Faculty of Mathematics and Natural SciencesInstitut Teknologi BandungJl.Ganesha No.10Bandung 40132Indonesia Mechanical Engineering Study Program Institut Teknologi Sumatera(ITERA)South LampungLampungIndonesia Department of Materials Science and Engineering University of CaliforniaBerkeleyBerkeleyCA 94720United States

We study the carbon dioxide reduction reaction(CO_(2)RR)activity and selectivity of Fe single-atom catalyst(Fe-SAC)and Fe dual-atom catalyst(Fe-DAC)active sites at the interior of graphene and the edges of graphitic nanopore by using a combination of DFT calculations and microkinetic *** trend of limiting potentials for CO_(2)RR to produce CO can be described by using either the adsorption energy of COOH,CO,or their ***_(2)RR process with reasonable reaction rates can be achieved only on the active site configurations with weak tendencies toward CO *** efficiency of CO_(2)RR on a catalyst depends on its ability to suppress the parasitic hydrogen evolution reaction(HER),which is directly related to the behavior of H adsorption on the catalyst’s active *** find that the edges of the graphitic nanopore can act as potential adsorption sites for an H atom,and in some cases,the edge site can bind the H atom much stronger than the main Fe *** linear scaling between CO and H adsorptions is broken if this condition is *** condition also allows some edge active site configurations to have their CO_(2)RR limiting potential lower than the HER process favoring CO production over H2 production.

关键词： CO_(2)RR FexNy active site Fe-SAC Fe-DAC Graphitic edges DFT Microkinetic

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In situ interphase engineering for all-solid-state Li batteries: a case study on the LiNi0.5Mn1.5O4/Li0.33La0.55TiO3 composite cathode guided by ab initio calculations

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Journal of materials Chemistry A 2024年第16期12卷 9438-9453页

作者： Lin, Che-An Ihrig, Martin Kung, Kuan-Chen Chen, Hsiang-Ching Finsterbusch, Martin Guillon, Olivier Lin, Shih-Kang Department of Materials Science and Engineering National Cheng Kung University Tainan70101 Taiwan Department of Chemical Engineering National Taiwan University of Science and Technology Taipei106 Taiwan Forschungszentrum Jülich GmbH Jülich52425 Germany Research Center National Cheng Kung University Tainan70101 Taiwan Program on Smart and Sustainable Manufacturing Academy of Innovative Semiconductor and Sustainable Manufacturing National Cheng Kung University Tainan70101 Taiwan Core Facility Center National Cheng Kung University Tainan70101 Taiwan

The sinterability and interfacial stability issues in the composite cathode have been the main bottlenecks of oxide-based all-solid-state Li battery development. The interfacial reaction between the electrode and electrolyte plays an important role in the sinterability and interfacial stability of a composite cathode. A suitable interfacial reaction can not only improve the sinterability by providing an additional driving force for chemical bond formation, but it can also stabilize the electrode/electrolyte interface by forming interfacial reaction products which remain stable during operation of the cell. In this work, a suitable dopant that can induce the formation of the desired interphase between the LiNi0.5Mn1.5O4 cathode and Li0.33La0.55TiO3 electrolyte was obtained through ab inito computational screening. Experimental verification was carried out by field-assisted sintering technology/spark plasma sintering (FAST/SPS) for obtaining mechanically stable composite cathode pellets and heat treatment for inducing the interfacial reaction. The dopant identified by computation was proven to induce the in situ formation of a stable protective layer. A successful method of simultaneously improving sinterability and interfacial stability in an oxide-based composite cathode is demonstrated in this work. © 2024 The Royal Society of Chemistry.

关键词： Spark plasma sintering

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Photonic Crystals with Split Ring Unit Cells for Subwavelength Light Confinement

Photonic Crystals with Split Ring Unit Cells for Subwaveleng...

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CLEO: science and Innovations, S and I 2022

作者： Arnold, Kellen P. Halimi, Sami I. Allen, Joshua A. Hu, Shuren Weiss, Sharon M. Interdisciplinary Materials Science Program Vanderbilt University NashvilleTN37235 United States Department of Electrical Engineering and Computer Science Vanderbilt University NashvilleTN37235 United States

We report a split ring photonic crystal that demonstrates an order of magnitude larger peak energy density compared to traditional photonic crystals. The split ring offers highly focused optical energy in an accessibl...

ISBN: (纸本)9781557528209

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Electrochemically Modulated Metasurfaces

Electrochemically Modulated Metasurfaces

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2023 Conference on Lasers and Electro-Optics, CLEO 2023

作者： Eaves-Rathert, Janna Kovalik, Elena Ugwu, Chibuzor Fabian Pint, Cary L. Valentine, Jason G. Department of Mechanical Engineering Vanderbilt University NashvilleTN37212 United States Interdisciplinary Materials Science Program Vanderbilt University NashvilleTN37212 United States Department of Mechanical Engineering Iowa State University AmesIA50011 United States

Electrochemical intercalation of lithium in titanium dioxide and silicon-based metasurfaces is used to initiate phase changes in a continuously tunable, reversible, and bistable manner for dynamic control over structu... 详细信息

ISBN: (纸本)9781957171258

关键词： Titanium dioxide

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Field-driven cluster formation in two-dimensional colloidal binary mixtures

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Physical Review E 2023年第4期107卷 044605-044605页

作者： Dingwen Qian Monica Olvera de la Cruz Applied Physics Program Department of Materials Science and Engineering Department of Chemistry and Department of Physic and Astronomy Northwestern University Evanston Illinois 60208 USA

We study size- and charge-asymmetric oppositely charged colloids driven by an external electric field. The large particles are connected by harmonic springs, forming a hexagonal-lattice network, while the small particles are free of bonds and exhibit fluidlike motion. We show that this model exhibits a cluster formation pattern when the external driving force exceeds a critical value. The clustering is accompanied with stable wave packets in vibrational motions of the large particles.

关键词： Transport phenomena Charged colloids

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Specular Inverse Faraday Effect in Transition Metals

arXiv

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arXiv 2023年

作者： Ortiz, Victor H. Mishra, Shashi B. Vuong, Luat Coh, Sinisa Wilson, Richard B. Department of Mechanical Engineering and Materials Science and Engineering Program University of California RiversideCA92521 United States

The inverse Faraday effect is an opto-magnetic phenomenon that describes the ability of circularly polarized light to induce magnetism in solids. The capability of light to control magnetic order in solid state materials and devices is of interest for a variety of applications, such as magnetic recording, quantum computation and spintronic technologies. However, significant gaps in understanding about the effect persist, such as what material properties govern the magnitude of the effect in metals. In this work, we report time-resolved measurements of the specular inverse Faraday effect in non-magnetic metals, i.e., the magneto-optic Kerr effect induced by circularly polarized light. We measure this specular inverse Faraday effect in Cu, Pd, Pt, W, Ta, and Au at a laser wavelength of 783 nm. For Ta and W, we investigate both α and β phases. We observe that excitation of these metals with circularly polarized light induces significant circular dichroism. This nonlinear magneto-optical response to circularly polarized light is an order of magnitude larger in α-W than other metals, e.g., Pt, Au, and is greater than nearly all other reported values for the inverse Faraday effect in other materials. Our results benchmark the range of the inverse Faraday effect that can be observed in non-magnetic metals and provide insight into what material properties govern the inverse Faraday effect in metals. © 2023, CC BY.

关键词： Light polarization

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Sequence-Defined Nanotubes Assembled from IR780-Conjugated Peptoids for Chemophototherapy of Malignant Glioma

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Research 2021年第1期2021卷 1379-1390页

作者： Xiaoli Cai Mingming Wang Peng Mu Tengyue Jian Dong Liu Shichao Ding Yanan Luo Dan Du Yang Song Chun-Long Chen Yuehe Lin School of Mechanical and Materials Engineering Washington State UniversityPO Box 642920 PullmanWashington 99164USA Physical Sciences Division Pacific Northwest National LaboratoryRichlandWA 99352USA Department of Mechanical Engineering and Materials Science and Engineering Program State University of New YorkBinghamtonNew York 13902USA

Near-infrared(NIR)laser-induced phototherapy through NIR agents has demonstrated the great potential for cancer ***,insufficient tumor killing due to the nonuniform heat or cytotoxic singlet oxygen(1 O2)distribution over tumors from phototherapy results in tumor recurrence and inferior *** achieve high tumor killing efficacy,one of the solutions is to employ the combinational treatment of phototherapy with other modalities,especially with chemotherapeutic *** this paper,a simple and effective multimodal therapeutic system was designed via combining chemotherapy,photothermal therapy(PTT),and photodynamic therapy(PDT)to achieve the polytherapy of malignant glioma which is one of the most aggressive tumors in the ***-780(IR780)dye-labeled tube-forming peptoids(PepIR)were synthesized and self-assembled into crystalline nanotubes(PepIR nanotubes).These PepIR nanotubes showed an excellent efficacy for PDT/PTT because the IR780 photosensitizers were effectively packed and separated from each other within crystalline nanotubes by tuning IR780 density;thus,a self-quenching of these IR780 molecules was significantly ***,the efficient DOX loading achieved due to the nanotube large surface area contributed to an efficient and synergistic chemotherapy against glioma *** the unique properties of peptoids and peptoid nanotubes,we believe that the developed multimodal DOX-loaded PepIR nanotubes in this work offer great promises for future glioma therapy in clinic.

关键词： chemotherapy IR780 modal

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Study Of The Influence Of Milling Time On The Synthesis Temperature Of Monoclinic And Orthorhombic Nanostructured Cunb2o6 Via High-Energy Milling

Study Of The Influence Of Milling Time On The Synthesis Temp...

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Euro Powder Metallurgy 2023 Congress and Exhibition, PM 2023

作者： Gomes, Uilame Umbelino de Araújo, Kívia Fabiana Galvão José, Maria Lima, Santos De Souza, Vitor Manoel Silva Fernandes da Silva Lourenço, Cléber Raimundo, Rafael Alexandre Materials Science and Engineering Postgraduate Program Federal University of Rio Grande do Norte Natal59078-970 Brazil Department of Physics Federal University of Paraíba João Pessoa58051-900 Brazil

Copper niobate (CuNb2O6) has been studied for technological and environmental applications, such as in solar cells and photocatalysts, for example. And to make the application of CuNb2O6 even more feasible, in this study, therefore, high-energy milling was applied in its synthesis process with variation in the milling time, from the precursor powders Nb2O5 and CuO. The calcination occurred in a muffle with temperatures in the range of 500 °C to 1000 °C, for 3 h and heating rate of 5 °/min. Then, the powders were characterized by XRD, SEM, EDS and Raman. The powders showed crystallite sizes smaller than 80 nm, good homogeneity and high purity. The particle morphologies and the Raman spectrum are coherent with the literature. It was also verified that the increase in milling time reduced the initial formation temperature of the monoclinic phase and the calcination time for the complete formation of the orthorhombic phase. © European Powder Metallurgy Association (EPMA)

关键词： Mechanical alloying

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Ferroelectric Mxene-Assisted Bifeo3 Based Free-Standing Memristors for Multifunctional Non-Volatile Memory Storage

SSRN

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SSRN 2024年

作者： Sattar, Kubra Tahir, Rabia Huang, Houbing Akinwande, Deji Rizwan, Syed Islamabad54000 Pakistan School of Materials Science and Engineering Advanced Research Institute of Multidisciplinary Science Beijing Institute of Technology Beijing100081 China Microelectronics Research Center Materials Science and Engineering Program Texas Materials Institute The University of Texas at Austin AustinTX78758 United States

Extensive research focuses on 2D MXenes ascribed to their adaptable behavior under external parameters, intrinsic ferroelectric nature through oxidation and their tailored conductive ability resulting in exceptional electrochemical and flexible data storage applications. By virtue of these tunable capabilities, titanium carbide Ti3C2Tx MXene has been incorporated as electrodes in free-standing novel memory devices comprising of Bismuth Ferrite (BFO), Graphene Oxide (GO) and heated Ti3C2Tx MXene (h-M) as active functional layers. These devices, owing to their distinct conduction mechanisms transform the capacitive like resistive switching in M/BFO/M scheme to pure memristor switching with the addition of GO in M/BFO/GO/M, exhibiting higher ON/OFF ratio along with increased endurance of > 103, the factor crucial for practical implementations. Here also, the assistance of heated Ti3C2Tx MXene as an additional active layer with BFO has marked the co-existence of negative differential resistance (NDR) along with RS as a novel report, observed for the first time in M/BFO/h-M/M. The reproducibility of NDR and RS under 103 sweeps and three memory architectures with a high ON/OFF resistance ratio of 105 have made them emerge as a potential ensemble for multi-level storage and multifunctional characteristics. This work fits the noticeable increase in ON/OFF ratio of M/BFO/h-M/M out of the three explored memristor devices and its current-voltage feature mimicking the charge-discharge response in energy storage domain will pave the way for next generation high density non-volatile energy-efficient computing architectures as it holds immense importance for enhancing the integration density of integrated flexible electronics. © 2024, The Authors. All rights reserved.

关键词： Memristors

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