检索结果-内蒙古大学图书馆

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

引用

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

来源：评论

学校读者我要写书评

暂无评论

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

SSRN

引用

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

来源：评论

学校读者我要写书评

暂无评论

Impact of Electrical Current Stressing on ?'-Cu6Sn5 in Electronics Packaging 19

Impact of Electrical Current Stressing on ?'-Cu6Sn5 in Elect...

引用

19th International Microsystems, Packaging, Assembly and Circuits Technology Conference, IMPACT 2024

作者： Mukherjee, Shubhayan Lin, Shih-Kang National Cheng Kung University Department of Materials Science and Engineering Tainan70101 Taiwan Research Center Tainan70101 Taiwan Academy of Innovative Semiconductor and Sustainable Manufacturing National Cheng Kung University Program on Smart and Sustainable Manufacturing Tainan70101 Taiwan

ISBN: (纸本)9798331532246

In advanced electronic packaging, the stability of intermetallic compounds (IMCs) under high electric current density is crucial for the reliability of solder joints. Cu6Sn5, a predominant IMC formed between Sn-based solders and Cu substrates, exists in two allotropes: the high-temperature hexagonal phase and the low-temperature monoclinic ?' phase, with a transition temperature of 186°C. This study investigates the effects of electric current on ?'-Cu6Sn5 phase, focusing on structural characterization and mechanical properties. Various electric current densities were applied to thermally aged ?'-Cu6Sn5. Synchrotron radiation-based X-ray diffraction (SR-XRD) was used to examine crystallographic changes, while nanoindentation tests assessed mechanical property alterations. These observations contribute to understanding the impact of electric current density on the structural and mechanical behavior of the monoclinic ?'-Cu6Sn5 phase. © 2024 IEEE.

关键词： Synchrotron radiation

来源：评论

学校读者我要写书评

暂无评论

Interfacial engineering and rapid thermal crystallization of Sb2S3 photoanodes for enhanced photoelectrochemical performances

引用

Journal of Energy Chemistry 2025年 108卷 417-426页

作者： Tan, Runfa Hong, Seo Yeong Jeong, Yoo Jae Shin, Seong Sik Cho, In Sun Department of Materials Science & Engineering Ajou University Suwon16499 Cuba Department of Energy Systems Research Ajou University Suwon16499 Cuba Materials Science and Engineering Program University of Colorado Boulder BoulderCO80303 United States Sungkyunkwan University Suwon16419 Cuba Sungkyunkwan University Suwon16419 Cuba

Antimony sulfide (Sb2S3) is a promising material for photoelectrochemical (PEC) devices that generate green hydrogen from sunlight and water. In this study, we present a synthesis of high-performance Sb2S3 photoanodes via an interface-engineered hydrothermal growth followed by rapid thermal annealing (RTA). A TiO2 interfacial layer plays a crucial role in ensuring homogeneous precursor deposition, enhancing light absorption, and forming efficient heterojunctions with Sb2S3, thereby significantly improving charge separation and transport. RTA further improves crystallinity and interfacial contact, resulting in dense and uniform Sb2S3 films with enlarged grains and fewer defects. The optimized Sb2S3 photoanode achieves a photocurrent density of 2.51 mA/cm2 at 1.23 V vs. the reversible hydrogen electrode (RHE), one of the highest reported for Sb2S3 without additional catalysts or passivation layers. To overcome the limitations of oxygen evolution reaction (OER), we employ the iodide oxidation reaction (IOR) as an alternative, significantly lowering the overpotential and improving charge transfer kinetics. Consequently, it produces a record photocurrent density of 8.9 mA/cm2 at 0.54 V vs. RHE. This work highlights the synergy between TiO2 interfacial engineering, RTA-induced crystallization, and IOR-driven oxidation, offering a promising pathway for efficient and scalable PEC hydrogen production. © 2025 science Press

关键词： Thermal engineering

来源：评论

学校读者我要写书评

暂无评论

An Investigation of Cu/Ni/Ga Interfacial Reaction with Different Ni/Ga Ratio 23

An Investigation of Cu/Ni/Ga Interfacial Reaction with Diffe...

引用

23rd International Conference on Electronics Packaging, ICEP 2024

作者： Huang, Tzu-Hsuan Huang, Jian-Wei Lin, Zhih-Feng Lin, Shih-Kang National Cheng Kung University Department Of Materials Science And Engineering Tainan70101 Taiwan Research Center Tainan70101 Taiwan National Cheng Kung University Program On Smart And Sustainable Manufacturing Academy Of Innovative Semiconductor And Sustainable Manufacturing Tainan70101 Taiwan

ISBN: (纸本)9784991191176

In this article, we utilized electroplating method forming Cu/Ni/Ga structure. Interfacial reaction was investigated with different ratio of Ni: Ga 7:3 and 1:20. The result showed that Ga reacted with the substrates immediately as plated forming NiGas and CuGa2 compound respectively in different ratio of Ni: Ga. IMCs transformed into Ni2Ga3and Cu31.3Ga16.3 respectively after 300°C heat treatment. This research explored a new optimizing idea in developing Ga TLP bonding technology. © 2024 Japan Institute of Electronics Packaging.

关键词： Electroplating

来源：评论

学校读者我要写书评

暂无评论

Elevated temperature-driven coordinative reconstruction of an unsaturated single-Ni-atom structure with low valency on a polymer-derived matrix for the electrolytic oxygen evolution reaction

引用

Nanoscale 2024年第15期16卷 7467-7479页

作者： Patil, Rahul Rajput, Anubha Matsagar, Babasaheb M. Chen, Norman C. R. Ujihara, Masaki Salunkhe, Rahul R. Yadav, Praveen Wu, Kevin C.-W. Chakraborty, Biswarup Dutta, Saikat Electrochemical Energy & Sensor Research Laboratory Amity Institute of Click Chemistry Research & Studies Amity University Noida India Department of Chemistry Indian Institute of Technology New Delhi India Department of Chemical Engineering National Taiwan University Taipei10617 Taiwan Molecular Science and Technology Program Taiwan International Graduate Program Academia Sinica Taiwan National Taiwan University Taiwan Graduate Institute of Applied Science and Technology National Taiwan University of Science and Technology Taipei Taiwan Materials Research Laboratory Department of Physics Indian Institute of Technology Jammu India Synchrotron X-ray Facility Raja Ramanna Centre for Advanced Technology Rajendra Nagar Madhya Pradesh 452013 Indore India

A high-temperature pyrolysis-controlled coordination reconstruction resulted in a single-Ni-atom structure with a Ni-Nx-C structural unit (x = N atom coordinated to Ni). Pyrolysis of Ni-phen@ZIF-8-RF at 700 °C resulted in NiNP-NC-700 with predominantly Ni nanoparticles. Upon elevating the pyrolysis temperature from 700 to 900 °C, a coordination reconstruction offers Ni-Nx atomic sites in NiSA-NC-900. A combined investigation with X-ray absorption spectroscopy, X-ray photoelectron spectroscopy, and soft X-ray L3-edge spectroscopy suggests the stabilization of low-valent Niδ+ (0 −2 was achieved. The cell potential recorded with Pt(−)/(+)NiSA-NC-900/NF was much lower than that obtained for other cells, i.e., Pt(−)/NF and NF(−)/(+)NF, which enhances the potentials of low-valent NiSAs for insightful understanding of the OER. At a constant applied potential of 1.61 V (vs. RHE) for 12 h, an small increase in current for initial 0.6 h followed by a constant current depicts the fair stability of catalyst for 12 h. Our results offer an insightful angle into the OER with a coordinatively reconstructed single-Ni-atom structure at lower valency ( © 2024 The Royal Society of Chemistry.

关键词： Reaction kinetics

来源：评论

学校读者我要写书评

暂无评论

Electron Ptychography for Investigating Magnetic Textures in Micro- and Nano- Scale Magnets via Lorentz Transmission Electron Microscopy

引用

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 1847-1848页

作者： Trujillo, Kayna L Mendoza Divan, Ralu N S Li, Yue Jiang, Yi McCray, Arthur R C Petford-Long, Amanda K. Phatak, Charudatta Department of Materials Science and Engineering Northwestern University Evanston IL United States Materials Science Division Argonne National Laboratory Lemont IL United States Center for Nanoscale Materials Argonne National Laboratory Lemont IL United States Advanced Photon Source Argonne National Laboratory Lemont IL United States Applied Physics Program Northwestern University Evanston IL United States

来源：评论

学校读者我要写书评

暂无评论

Bridging experiment and theory of relaxor ferroelectrics at the atomic scale with multislice electron ptychography

arXiv

引用

arXiv 2024年

作者： Zhu, Menglin Xu, Michael Qi, Yubo Gilgenbach, Colin Kim, Jieun Zhang, Jiahao Denzer, Bridget R. Martin, Lane W. Rappe, Andrew M. LeBeau, James M. Department of Materials Science and Engineering Massachusetts Institute of Technology CambridgeMA02139 United States Department of Physics University of Alabama at Birmingham BirminghamAL35294 United States Department of Chemistry University of Pennsylvania PhiladelphiaPA19104 United States Department of Materials Science and Engineering University of California BerkeleyCA94720 United States Department of Materials Science and Engineering Korea Advanced Institute of Science and Technology Daejeon34141 Korea Republic of Departments of Materials Science and NanoEngineering Chemistry and Physics and Astronomy the Rice Advanced Materials Institute Rice University HoustonTX77005 United States

Introducing structural and/or chemical heterogeneity into otherwise ordered crystals can dramatically alter material properties. Lead-based relaxor ferroelectrics are a prototypical example, with decades of investigation having connected chemical and structural heterogeneity to their unique properties. While theory has pointed to the formation of an ensemble of "slush"-like polar domains, the lack of direct, spatially resolved volumetric data comparable to simulations presents a significant challenge in measuring the spatial distribution and correlation of local chemistry and structure with the physics underlying relaxor behavior. Here, we address this challenge through three-dimensional volumetric characterization of the prototypical relaxor ferroelectric 0.68 Pb(Mg1/3Nb2/3)O3 – 0.32 PbTiO3 using multislice electron ptychography. Direct comparison with molecular dynamics simulations reveals the intimate relationship between the polar structure and unit-cell level charge imbalance induced by chemical disorder. Further, polar nanodomains are maintained through local correlations arising from residual short-range chemical order. Acting in concert with the chemical heterogeneities, it is also shown that compressive strain enhances out-of-plane correlations and ferroelectric-like order without affecting the in-plane relaxor-like structure. Broadly, these findings provide a pathway to enable detailed atomic scale understanding for hierarchical control of polar domains in relaxor ferroelectric materials and devices, and also present significant opportunities to tackle other heterogeneous systems using complementary theoretical and experimental studies. Copyright © 2024, The Authors. All rights reserved.

关键词： Molecular dynamics

来源：评论

学校读者我要写书评

暂无评论

When graphite meets Li metal

引用

National science Review 2020年第10期7卷 1521-1522页

作者： Yu Ding Guihua Yu Materials Science and Engineering Program and Department of Mechanical Engineering The University of Texas at Austin

Wetting, indicating the ability of a liquid to spread out over solid surfaces,is of vital importance in addressing the scientific issues related to energy and environment technologies. The study of wetting encompasses the academic disciplines of surface chemistry, nanotechnology, materials science and energy *** past several decades have witnessed significant progress in achieving desirable wetting performance with water,

关键词：

来源：评论

学校读者我要写书评

暂无评论

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

引用

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

来源：评论

学校读者我要写书评

暂无评论

建议与咨询留下您的常用邮箱和电话号码，以便我们向您反馈解决方案和替代方法

时间限定

文献类型

馆藏选择

核心期刊

语言

文献类型

帮助

文字说明：

检索规则说明：

检索范例：

分类表

所选分类

限定检索结果

文献类型

馆藏范围

日期分布

学科分类号

主题

机构

作者

语言

请选择保存的检索档案：

请选择收藏分类：

通借通还

建议与咨询 留下您的常用邮箱和电话号码，以便我们向您反馈解决方案和替代方法

时间限定

文献类型

馆藏选择

核心期刊

语言

文献类型

帮助

文字说明：

检索规则说明：

检索范例：

分类表

所选分类

限定检索结果

文献类型

馆藏范围

日期分布

学科分类号

主题

机构

作者

语言

请选择保存的检索档案： 新增检索档案 确定 取消

请选择收藏分类： 新增自定义分类 确定 取消

通借通还

建议与咨询留下您的常用邮箱和电话号码，以便我们向您反馈解决方案和替代方法

请选择保存的检索档案：

请选择收藏分类：