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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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LIPSS formation on Ni surface using mixed near-infrared laser beam harmonics

LIPSS formation on Ni surface using mixed near-infrared lase...

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2023 Sharjah International Conference on Physics of Advanced materials, SICPAM 2023

作者： Khalil, Baha Alnaser, Ali S Materials Science and Engineering Program College of Arts and Sciences American University of Sharjah PO Box 26666 Sharjah United Arab Emirates Department of Physics American University of Sharjah PO Box 26666 Sharjah United Arab Emirates

Generation of laser-induced periodic surface structures (LIPSS) is investigated with femtosecond laser pulses with 1030nm wavelength and its second and its harmonics. The second (λ2ω = 515nm) and third harmonics (λ3ω = 343nm) beams in addition to their combination were utilized to control the period of the LIPSS on a Ni surface. The resulting periodicity of the formed structures was ∼0.42μm, 0.22μm, and 0.33μm respectively for the second harmonic beam, third harmonic beam, and their combination. This method demonstrates a direct way to control the periodicities on a metal target by employing an individual laser beam wavelength to induce a variable range of LIPSS periods. © Published under licence by IOP Publishing Ltd.

关键词： Infrared devices

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Characterization and catalytic activity of soft-templated Ni0-CeO_(2) mixed oxides for CO and CO_(2) co-methanation

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Frontiers of Chemical science and engineering 2021年第2期15卷 251-268页

作者： Luciano Atzori Maria Giorgia Cutrufello Daniela Meloni Barbara Onida Delia Gazzoli Andrea Ardu Roberto Monaci Maria Franca Sini Elisabetta Rombi Department of Chemical and Geological Sciences University of Cagliari09042 Monserrato(CA)Italy Department of Materials Science and Chemical Engineering CR-INSTM for Materials with Controlled PorosityPolytechnic of Turin10129 TurinItaly Department of Chemistry University of Rome“La Sapienza”00185 RomeItaly

Nanosized NiO,CeO_(2) and NiO-CeO_(2) mixed oxides with different Ni/Ce molar ratios were prepared by the soft template *** the samples were characterized by different techniques as to their chemical composition,structure,morphology and *** the catalysts submitted to the same reduction pretreatment adopted for the activity tests the surface basic properties and specific metal surface area were also *** and CeO_(2) nanocrystals of about 4 nm in size were obtained,regardless of the Ni/Ce molar *** Raman and X-ray photoelectron spectroscopy results proved the formation of defective sites at the NiO-CeO_(2) interface,where Ni species are in strong interaction with the *** microcalorimetric and Fourier transform infrared analyses of the reduced samples highlighted that,unlike metallic nickel,CeO_(2) is able to effectively adsorb CO_(2),forming carbonates and hydrogen *** reduction in H2 at 400°C for 1 h,the catalytic performance was studied in the CO and CO_(2) co-methanation *** tests were performed at atmospheric pressure and 300°C,using CO/CO_(2)/H_(2) molar compositions of 1/1/7 or 1/1/5,and space velocities equal to 72000 or 450000 cm^(3)∙h^(-1)∙gcat^(-1).Whereas CO was almost completely hydrogenated in any investigated experimental conditions,CO_(2) conversion was strongly affected by both the CO/CO_(2)/H_(2) ratio and the space *** faster and definitely preferred CO hydrogenation was explained in the light of the different mechanisms of CO and CO_(2) *** a selected sample,the influence of the reaction temperature and of a higher number of space velocity values,as well as the stability,were also *** that the Ni content is optimized,the NiCe system investigated was very promising,being highly active for the CO_(x) co-methanation reaction in a wide range of operating conditions and stable(up to 50 h)also when submitted to thermal stress.

关键词： soft template method Ni0-CeO_(2)catalystss CO and CO_(2)co-mtharation synthetic natural gas production

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Molecular simulation-guided and physics-informed mechanistic modeling of multifunctional polymers

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Acta Mechanica Sinica 2021年第5期37卷 725-745,I0002页

作者： Guang Chen Weikang Xian Qiming Wang Ying Li Department of Mechanical Engineering University of ConnecticutStorrsCT 06269USA Sonny Astani Department of Civil and Environmental Engineering University of Southern CaliforniaLos AngelesCA 90089USA Department of Mechanical Engineering and Polymer Program Institute of Materials ScienceUniversity of ConnecticutStorrsCT 06269USA

Polymeric materials have a broad range of mechanical and physical *** have been widely used in material science,biomedical engineering,chemical engineering,and mechanical *** introduction of active elements into the soft matrix of polymers has enabled much more diversified functionalities of polymeric materials,such as self-healing,electroactive,magnetosensitive,pH-responsive,and many *** further enable applications of these multifunctional polymers,a mechanistic modeling method is required and of great significance,as it can provide links between materials’micro/nano-structures and their macroscopic mechanical *** this goal,molecular simulation plays an important role in understanding the deformation and evolution of polymer networks under external loads and *** molecular insights provide physical guidance in the formulation of mechanistic-based continuum models for multifunctional *** this perspective,we present a molecular simulation-guided and physics-informed modeling framework for polymeric ***,the physical theory for polymer chains and their networks is briefly *** serves as the foundation for mechanistic-models of polymers,linking their chemistry,physics,and mechanics ***,the deformation of the polymer network is used to derive the strain energy density ***,the corresponding continuum models can capture the intrinsic deformation mechanisms of polymer *** then highlight several representative examples across multiphysics coupling problems to describe in detail for this proposed *** but not least,we discuss potential challenges and opportunities in the modeling of multifunctional polymers for future research directions.

关键词： Molecular simulation Multiphysics modeling Multiscale modeling Multifunctional polymers Soft Matter

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Edge atomic Fe sites decorated porous graphitic carbon as an efficient bifunctional oxygen catalyst for Zinc-air batteries

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Journal of Energy Chemistry 2023年第8期83卷 602-611,I0014页

作者： Ruihui Gan Yali Wang Xiangwu Zhang Yan Song Jingli Shi Chang Ma Tianjin Municipal Key Lab of Advanced Fiber and Energy Storage Technology Tiangong UniversityTianjin 300387China Fiber and Polymer Science Program Department of Textile EngineeringChemistry and ScienceWilson College of TextilesNorth Carolina State UniversityRaleighNC 27695-8301uNITED sTATES CAS Key Laboratory of Carbon Materials Institute of Coal ChemistryChinese Academy of SciencesTaiyuan 030001ShanxiChina

The development of advanced bifunctional oxygen electrocatalysts for oxygen reduction and evolution reactions(ORR and OER) is critical to the practical application of zinc-air batteries(ZABs). Herein, a silica-assisted method is reported to integrate numerous accessible edge Fe-Nx sites into porous graphitic carbon(named Fe-N-G) for achieving highly active and robust oxygen electrocatalysis. Silica facilitates the formation of edge Fe-Nx sites and dense graphitic domains in carbon by inhibiting iron *** purification process creates a well-developed mass transfer channel for Fe-N-G. Consequently,Fe-N-G delivers a half-wave potential of 0.859 V in ORR and an overpotential of 344 m V at10 m A cm^(-2)in OER. During long-term operation, the graphitic layers protect edge Fe-Nx sites from demetallation in ORR and synergize with Fe OOH species endowing Fe-N-G with enhanced OER *** functional theory calculations reveal that the edge Fe-Nx site is superior to the in-plane Fe-Nx site in terms of OH* dissociation in ORR and OOH* formation in OER. The constructed ZAB based on Fe-N-G cathode shows a higher peak power density of 133 m W cm^(-2)and more stable cycling performance than Pt/C + RuO2counterparts. This work provides a novel strategy to obtain high-efficiency bifunctional oxygen electrocatalysts through space mediation.

关键词： Bifunctionality EdgeFe-Nxsites Oxygen catalysis Graphitic domains Zinc-air batteries

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Endotaxial Polytype engineering: Enhancement of Incommensurate Charge Density Waves in TaS2

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Microscopy and microanalysis : the official journal of Microscopy Society of America, Microbeam Analysis Society, Microscopical Society of Canada 2023年第1期29卷 1646-1647页

作者： Sung, Suk Hyun Kezer, Pat Agarwal, Nishkarsh Goh, Yin Min Schnitzer, Noah Baggari, Ismail El Sun, Kai Kourkoutis, Lena F. Heron, John T. Hovden, Robert Department of Materials Science and Engineering University of Michigan Ann Arbor MI United States Department of Physics University of Michigan Ann Arbor MI United States Department of Materials Science and Engineering Cornell University Ithaca NY United States Rowland Institute at Harvard University Cambridge MA United States Kavli Institute at Cornell for Nanoscale Science Ithaca NY United States School of Applied and Engineering Physics Cornell University Ithaca NY United States Applied Physics Program University of Michigan Ann Arbor MI United States

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Second law of thermodynamics: Spontaneous cold-to-hot heat transfer in a nonchaotic medium

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Physical Review E 2024年第5期110卷 054113-054113页

作者： Yu Qiao Zhaoru Shang Program of Materials Science and Engineering University of California San Diego La Jolla California 92093 USA Department of Structural Engineering University of California San Diego La Jolla California 92093-0085 USA

It has long been known that, fundamentally different from a large body of rarefied gas, when a Knudsen gas is immersed in a thermal bath, it may never reach thermal equilibrium. The root cause is nonchaoticity: as the particle-particle collisions are sparse, the particle trajectories tend to be independent of each other. Usually, this counterintuitive phenomenon is studied through kinetic theory and is not considered a thermodynamic problem. In current research, we show that if incorporated in a compound setup, such an intrinsically nonequilibrium behavior has nontrivial consequences and cannot circumvent thermodynamics: cold-to-hot heat transfer may happen spontaneously, either continuously (with an energy barrier), or cyclically (with time-dependent entropy barriers). It allows for production of useful work by absorbing heat from a single thermal reservoir without any other effect. As the system obeys the first law of thermodynamics, it breaks the boundaries of the second law of thermodynamics.

关键词： Classical statistical mechanics Nonequilibrium & irreversible thermodynamics Thermodynamics Monte Carlo methods

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Ultrafast, High-Intensity Laser Material Interaction in Polycrystalline Alumina Transparent Ceramics

SSRN

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SSRN 2025年

作者： Chong, Poh Yin Wu, Xingzhong Castillo, Gabriel R. Garay, Javier E. Laboratory Mechanical and Aerospace Engineering Department Materials Science and Engineering Program University of California La Jolla San DiegoCA92093 United States

High-intensity pulsed laser-material interaction is a complicated process involving various laser parameters and material properties, and the coupling of these factors affects material modifications. This study investigates the laser-material interactions of single-crystal alumina (SCA) and transparent polycrystalline alumina (PCA). To understand the underlying mechanism of laser-induced modifications, single-shot irradiations are conducted using an ultrafast laser (λ = 1030 nm, τρ = 490 fs). This experiment focuses on the high-intensity regime from 1012 W/cm2 to 1015 W/cm2, generating high temperatures and pressure causing modifications (melting, ablation, and fracture). While SCA and PCA are fundamentally Al2O3, the difference in microstructure alters the optical and mechanical properties. The ablation depth shows a sublinear power law relationship with laser intensity for both materials although the energy dependence is lower for PCA. The differences can be attributed to different damage mechanisms;the laser-induced craters in SCA exhibit predominantly melting whereas PCA demonstrates fracture-like morphologies. The fracture in PCA is surprising given its higher indent-produced fracture resistance. The differences in fracture behavior can be reconciled considering the much higher pressure application rates produced by laser pulsing. PCA has a lower laser-induced damage threshold (LIDT) than SCA. Laser-induced crater area and volume increase linearly with laser fluence and peak intensity. Altering the focusing conditions can change the LIDT and expand the laser processing window. © 2025, The Authors. All rights reserved.

关键词： Single crystals

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Reliability of Deployed Organic Photovoltaic Modules 52

Reliability of Deployed Organic Photovoltaic Modules

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52nd IEEE Photovoltaic Specialist Conference, PVSC 2024

作者： Sheriff, Hafiz K. M. Li, Yongxi Saad, Sammy Forrest, Stephen R. Applied Physics Program University of Michigan Ann ArborMI48109 United States Department of Electrical Engineering University of Michigan Ann ArborMI48109 United States Department of Physics University of Michigan Ann ArborMI48109 United States Department of Materials Science and Engineering University of Michigan Ann ArborMI48109 United States

ISBN: (纸本)9781665464260

The commercial future of organic photovoltaics (OPVs) relies on their efficiency and reliability. Recent progress in the field has ensured the achievement of device efficiency comparable to those of commercial silicon-based photovoltaics (Si-PVs) [1]. In pursuit of reliable devices, recent works have demonstrated the intrinsic stability of both small-molecule, vacuum deposited [2] and non-fullerene acceptor (NFA) - polymer-based devices [3] under controlled laboratory conditions. The final step for outdoor deployment is therefore a demonstration of the reliability of large area OPV modules in the field, subjected to fluctuating environmental conditions such as humidity, temperature, rainfall, snow, and solar intensity. In this work, we develop a customized test facility intended for the study of the reliability of large area OPV modules deployed in outdoor environments. The facility is designed for automated in-situ measurements calibrated to 1 sun solar intensity, AM 1.5 G illumination. Initial data show the modules retain more than 95% of their initial performance for 150 h when exposed to varying solar intensities, temperature fluctuations of -2°C to 10°C, and relative humidity as high as 90%. The only significant extrinsic challenge to device stability observed was the ingress of water into the package. This is mitigated by improved packaging which utilizes polyisobutylene (PIB) encapsulation and a customized insulated glass unit (IGU). © 2024 IEEE.

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Characterizing catalyst function and transformations in the plasma reduction of CO₂ on atomic layer deposition-synthesized catalysts

RSC Applied Interfaces

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RSC Applied Interfaces 2024年第3期1卷 552-563页

作者： Conlin, Samuel K. Mehrabi, Hamed Parette, David N. Nichols, Eva M. Coridan, Robert H. Department of Chemistry and Biochemistry University of Arkansas Fayetteville 72701 AR United States Materials Science and Engineering Program University of Arkansas Fayetteville 72701 AR United States Department of Chemistry University of British Columbia Vancouver V6T 1Z1 BC Canada

The enhancement of CO2 reduction in atmospheric-pressure, non-thermal plasma has been shown using a variety of catalyst systems with ranging composition, particle sizes, and morphologies. Improvements in CO2 conversio...

The enhancement of CO₂ reduction in atmospheric-pressure, non-thermal plasma has been shown using a variety of catalyst systems with ranging composition, particle sizes, and morphologies. Improvements in CO₂ conversion can be attained by choice of catalyst material. However, inhomogeneity in the material distribution arising from the synthesis affects the catalytically active surface area and dielectric environment that modulates the plasma properties near the catalyst. Atomic layer deposition (ALD) can be used to control the composition of ultra-thin layers on support materials. We used ALD to synthesize metal oxide catalyst coatings on high surface area supports. We found that TiO₂ achieved significantly higher yields of CO₂ conversion (to CO and O₂) at low reactor power compared to ZnO or Al₂O₃, materials commonly used as a support for other catalysts. We also observed an unexpected increase in the catalytic activity on ZnO with increasing power. The results here suggest that ALD can unambiguously isolate the catalytic effects of materials in plasma reactors. © 2024 RSC.

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