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Recent trend of metal promoter role for CO₂ hydrogenation to C₁ and C₂₊ products

South African Journal of Chemical engineering 2023年 44卷 14-30页

作者： Sholeha, Novia Amalia Holilah, Holilah Bahruji, Hasliza Ayub, Athirah Widiastuti, Nurul Ediati, Ratna Jalil, Aishah Abdul Ulfa, Maria Masruchin, Nanang Nugraha, Reva Edra Prasetyoko, Didik College of Vocational Studies Bogor Agricultural University (IPB University) Jalan Kumbang No. 14 Bogor 16151 Indonesia Research Center for Biomass and Bioproducts National Research and Innovation Agency of Indonesia (BRIN) Cibinong 16911 Indonesia Department Chemistry Faculty of Science and Data Analytics Institut Teknologi Sepuluh Nopember Kampus ITS Keputih Surabaya Sukolilo 60111 Indonesia Centre of Advanced Material and Energy Science Universiti Brunei Darussalam Jalan Tungku Link BE 1410 Brunei Darussalam Department of Chemical Engineering Faculty of Chemical and Energy Engineering Universiti Teknologi Malaysia 81310 UTM Skudai Johor Johor Bahru Malaysia Centre of Hydrogen Energy Institute of Future Energy Universiti Teknologi Malaysia Skudai 81310 UTM Skudai Johor Johor Bahru Malaysia Chemistry Education Study Program Faculty of Teacher Training and Education Sebelas Maret University Jl. Ir. Sutami 36A Surakarta 57126 Indonesia Research Collaboration Center for Biomass and Biorefinery between BRIN and Universitas Padjadjaran Jatinangor 45363 Indonesia Department of Chemical Engineering Faculty of Engineering Universitas Pembangunan Nasional “Veteran” Jawa Timur East Java Surabaya 60294 Indonesia

CO2 hydrogenation as sustainable route for generation of value-added carbon feedstock is identified as green pathway for mitigation of greenhouse gasses emission. CO2 methanation is one of the promising solutions, whi... 详细信息

CO₂ hydrogenation as sustainable route for generation of value-added carbon feedstock is identified as green pathway for mitigation of greenhouse gasses emission. CO₂ methanation is one of the promising solutions, which only requires reactions at atmospheric pressure while utilizing metal catalysts to overcome kinetic limitations. Metal catalysts can be promoted to alter reducibities, CO₂ adsorption capacities, and H_2[sbnd]CO₂ dissociation potential. The role of metal promoter such as rare earth elements (Ce, Mn, Co, and La) and alkali and alkali earth metal (Li, Na, Ca, and K) will be discussed within the scope of CO₂ methanation. The aspect of catalysts modification towards hydrogen dissociation potential and surface oxygen vacancy will be emphasized to enhance selectivity for methane. Another pathway for CO₂ hydrogenation is via further conversion into longer chain molecules such as olefin and ethanol. The benefit of metal promoter will be discussed in this review on the effect towards promoting C[sbnd]C coupling reaction for producing longer chain alcohol and light olefin. The strategies to develop active catalysts for the coupling reaction of C[sbnd]C will be emphasized with the promoter introduction. For the hydrogenation of CO₂ to longer chain molecules, the main metal catalysts Ni, Pd, Rh, and Co, and their modification with promoter such as Ga, Cu, and alkali metal Na, K will be discussed. A critical analysis of the CO₂ methanation mechanism and further C[sbnd]C reaction to longer chain molecules will be discussed, particularly the effect of metal promoters to stabilize the intermediate and maneuver the catalytic reaction pathway into the desired products. © 2023 The Author(s)

关键词： C1 products C2+ products CO2 Hydrogenation Metal promoter

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Theoretical insights into the chemical bonding, electronic structure, and spectroscopic properties of the lanarkite Pb2SO5 structure

arXiv

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arXiv 2023年

作者： Fabris, Guilherme S.L. Ferrer, Mateus M. Sambrano, Julio R. Almeida, Cláudio R.R. Paskocimas, Carlos A. La Porta, Felipe A. Graduate Program in Materials Science and Engineering Technological Development Center Universidade Federal de Pelotas RS Pelotas96010-610 Brazil Modeling and Molecular Simulation Group São Paulo State University Bauru São Paulo17033-360 Brazil Department of Materials Engineering Federal University of Rio Grande do Norte RN Natal59078-970 Brazil Postgraduate Program in Science and Engineering of Materials Federal University of Rio Grande do Norte RN Natal59078-970 Brazil Federal University of Technology - Paraná Nanotechnology and Computational Chemistry Laboratory Avenida dos Pioneiros 3131 CEP PR Londrina86036-370 Brazil State University of Londrina Post-Graduation Program in Chemistry Rodovia Celso Garcia Cid 445 km 380 CEP PR Londrina86057-970 Brazil

Lanarkite is a mineral formed by a combination of lead, sulphur, and oxygen atoms arranged in the general chemical formula Pb2SO5 (PSO) that crystallises with monoclinic symmetry (belonging to the C2/m space group, No. 12). This mineral was first discovered in Lanarkshire, Scotland and was named after its location. PSO has a unique structure comprising alternating penta-coordinated lead [PbO5] and tetra-coordinated sulphur [SO4] clusters. This lanarkite-type structure has recently attracted significant scientific interest and has been the focus of the superconducting material research community. However, its chemistry needs to be explored further. This article presents a comprehensive investigation on the chemical bonding, electronic structure, and spectroscopic properties of the lanarkite-type PSO structure from a computational perspective. Thus, different functionals in the DFT (e.g., PBE, PBE0, PBESOL, PBESOL0, BLYP, WC1LYP37, and B3LYP) were assessed to accurately predict their fundamental properties. All the DFT calculations were performed using a triple-zeta valence plus polarisation basis set. Among all the DFT functionals tested in this study, PBE showed the best agreement with the experimental data available in the literature. Our results also reveal that the [PbO5] clusters are formed with three Pb–O bond lengths, with values of about 2.32, 2.59, and 2.84 Å, respectively, while the [SO4] clusters have the same S–O bond length of 1.57 Å. We performed a complete topological analysis of this system to comprehend these structural differences. Additionally, the PSO structure has an indirect band gap energy of 2.9 eV and an effective mass ratio (mℎ∗ /me∗) of about 0.415 (using PBE calculations) which may, in principle, indicate a low recombination of electron-hole pairs in the lanarkite structure. Therefore, we believe that a detailed understanding of their electronic structures, spectroscopic properties as well as their chemical bonding is critically important

关键词： Lead compounds

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Designing the pressure-dependent shear modulus using tessellated granular metamaterials

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Physical Review E 2023年第3期108卷 034901-034901页

作者： Jerry Zhang Dong Wang Weiwei Jin Annie Xia Nidhi Pashine Rebecca Kramer-Bottiglio Mark D. Shattuck Corey S. O'Hern Department of Mechanical Engineering & Materials Science Yale University New Haven Connecticut 06520 USA Benjamin Levich Institute and Physics Department The City College of New York New York New York 10031 USA Department of Physics Yale University New Haven Connecticut 06520 USA Department of Applied Physics Yale University New Haven Connecticut 06520 USA Integrated Graduate Program in Physical and Engineering Biology Yale University New Haven Connecticut 06520 USA

Jammed packings of granular materials display complex mechanical response. For example, the ensemble-averaged shear modulus 〈G〉 increases as a power law in pressure p for static packings of soft spherical particles that can rearrange during compression. We seek to design granular materials with shear moduli that can either increase or decrease with pressure without particle rearrangements even in the large-system limit. To do this, we construct tessellated granular metamaterials by joining multiple particle-filled cells together. We focus on cells that contain a small number of bidisperse disks in two dimensions. We first study the mechanical properties of individual disk-filled cells with three types of boundaries: periodic boundary conditions (PBC), fixed-length walls (FXW), and flexible walls (FLW). Hypostatic jammed packings are found for cells with FLW, but not in cells with PBC and FXW, and they are stabilized by quartic modes of the dynamical matrix. The shear modulus of a single cell depends linearly on p. We find that the slope of the shear modulus with pressure λc<0 for all packings in single cells with PBC where the number of particles per cell N≥6. In contrast, single cells with FXW and FLW can possess λc>0, as well as λc<0, for N≤16. We show that we can force the mechanical properties of multicell granular metamaterials to possess those of single cells by constraining the end points of the outer walls and enforcing an affine shear response. These studies demonstrate that tessellated granular metamaterials provide a platform for the design of soft materials with specified mechanical properties.

关键词： Jamming Granular solids Mechanical metamaterials

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Synthesizes and Characterization of Core Cuins and Cuins/Zns Core/Shell Quantum Dots for Quantum Dots Sensitized Solar Cell

SSRN

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SSRN 2023年

作者： Ebaid, Amira Shawky El-Hamalawy, Ahmed A. Ebrahim, Sh. Elnady, J. Soliman, M. El-Kholy, M.M. Higher Institute of Engineering and Technology Menoufia Egypt Physics Department Faculty of Science Menoufia University Shebin El-Koom Menoufia32511 Egypt Department of Materials Science Institute of Graduate Studies and Research Alexandria University Sharqi Alexandria Egypt New Borg El Arab City P.O. Box Alexandria21934 Egypt Physics Department Faculty of Science New Mansoura University Dakahlia Egypt

The effect of two structures of alloy quantum dots (QDs) (i.e., core and core/shell) was investigated for titanium dioxide (TiO2) based quantum dots sensitized solar cells (QDSSCs). In the current study, the synthesizing of CuInS (CIS) QDs core and CuInS/ZnS (CIS/ZnS) core/shell QDs were formulated via inorganic method to fabricate the QDSSCs. Solar cell efficiency using core/shell structure CIS/ZnS for sensitizing TiO2 photoanode (reaches 0.23%) has significant impacts on the overall performance of QDSSCs. This mostly depends on the ease of injecting electrons into the conduction band of CIS/ZnS particles to the TiO2 photoanode relative to that of TiO2/CIS photoanode and charge recombination reduction at the photoanode/electrolyte interface. © 2023, The Authors. All rights reserved.

关键词： Semiconductor quantum dots

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Metal-Organic Frameworks for Nanoconfinement of Chlorine in Rechargeable Lithium-Chlorine Batteries

SSRN

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SSRN 2023年

作者： Xu, Yan Jiao, Long Ma, Jiale Zhang, Pan Tang, Yongfu Liu, Lingmei Liu, Ying Ding, Honghe Sun, Jifei Wang, Mingming Li, Zhenyu Jiang, Hailong Chen, Wei Department of Applied Chemistry School of Chemistry and Materials Science Hefei National Research Center for Physical Sciences at the Microscale University of Science and Technology of China Anhui Hefei230026 China Department of Chemistry University of Science and Technology of China Anhui Hefei230026 China Hefei National Research Center for Physical Sciences at the Microscale University of Science and Technology of China Anhui Hefei230026 China Clean Nano Energy Center State Key Laboratory of Metastable Materials Science and Technology Yanshan University Qinhuangdao066004 China Multi-Scale Porous Materials Center Institute of Advanced Interdisciplinary Studies School of Chemistry and Chemical Engineering Chongqing University Chongqing400044 China National Synchrotron Radiation Laboratory University of Science and Technology of China Anhui Hefei230026 China

Making primary lithium-thionyl chloride (Li-SOCl2) battery rechargeable in the lithium-chlorine (Li-Cl2) chemistry is an important milestone towards the development of high energy battery technology. Although porous carbons were used in the Li-Cl2 battery, they lack strong interaction with Cl2, which limit their electrochemical performance. Herein, we propose and design metal-organic frameworks (MOFs) with functional groups for nanoconfinement of chlorine by chemisorption in the Li-Cl2 battery. Predicted by theoretical calculations, highly porous MOF functionalized with -NH2 groups, namely UiO-66-NH2, is screened out as a model to apply in the Li-Cl2 battery. The Li-Cl2 battery using NH2-functionalized MOF (Li-Cl2@MOF) demonstrates high specific capacities up to 2000 mAh/g with excellent rate capability, and highly stable 500 cycles under a specific capacity of 1000 mAh/g at room temperature. It also exhibits superior low temperature performance, displaying a high voltage of 3.5 V and CE of 99.7% with stable 300 cycles under a capacity of 1000 mAh/g at -25 °C. Further, the Li-Cl2@MOF cell exhibits a high areal capacity of 4.4 mAh/cm2 in coin cells and a CE of 99% for over 120 cycles in large-scale pouch cells. Low-dose high-resolution transmission electron microscopy, cryogenic transmission electron microscopy, and X-ray photoelectron spectroscopy are utilized to reveal the storage mechanism on nanoconfinement of Cl2 and LiCl by UiO-66-NH2 in the Li-Cl2@MOF battery. This work provides opportunities for the promising application of functionalized MOFs as cathodes in rechargeable Li-Cl2 batteries. © 2023, The Authors. All rights reserved.

关键词： High resolution transmission electron microscopy

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Exploring the energy landscape of aluminas through machine learning interatomic potential

arXiv

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arXiv 2024年

作者： Zhang, Lei Luo, Wenhao Liu, Renxi Chen, Mohan Yan, Zhongbo Cao, Kun Guangdong Provincial Key Laboratory of Magnetoelectric Physics and Devices State Key Laboratory of Optoelectronic Materials and Technologies Center for Neutron Science and Technology School of Physics Sun Yat-Sen University Guangzhou510275 China HEDPS CAPT College of Engineering Peking University Beijing100871 China Academy for Advanced Interdisciplinary Studies Peking University Beijing90871 China AI for Science Institute Beijing100080 China

Aluminum oxide (alumina, Al2O3) exists in various structures and has broad industrial applications. While the crystal structure of α-Al2O3 is well-established, those of transitional aluminas remain highly debated. In this study, we propose a universal machine learning interatomic potential (MLIP) for aluminas, trained using the neuroevolution potential (NEP) approach. The dataset is constructed through iterative training and farthest point sampling, ensuring the generation of the most representative configurations for an exhaustive sampling of the potential energy surface. The accuracy and generality of the potential are validated through simulations under a wide range of conditions, including high temperatures and pressures. A phase diagram is presented that includes both transitional aluminas and α-Al2O3 based on the NEP. We also successfully extrapolate the phase diagram of aluminas under extreme conditions ([0, 4000] K and [0, 200] GPa ranges of temperature and pressure, respectively), while maintaining high accuracy in describing their properties under more moderate conditions. Furthermore, combined with our developed structure search workflow, the NEP provides an evaluation of existing γ-Al2O3 structure models. The NEP developed in this work enables highly accurate dynamic simulations of various aluminas on larger scales and longer timescales, while also offering new insights into the study of transitional aluminas structures. Copyright © 2024, The Authors. All rights reserved.

关键词： Aluminum oxide

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Editorial for the Special Issue on "Computational materials science"

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Advanced Theory and Simulations 2023年第10期6卷

作者： Caspary Toroker, Maytal Pavone, Michele Department of Materials Science and Engineering Technion-Israel Institute of Technology Haifa3200003 Israel The Nancy and Stephen Grand Technion Energy program Haifa Israel Department of Chemical Sciences University of Naples Federico II via Cintia 21 NaplesCAP 80126 Italy

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Wavelength dependence of laser-induced nanowelded microstructures assembled from metal nanoparticles

arXiv

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arXiv 2023年

作者： Rogers, Ariel Niyonshuti, Isabelle I. Ou, Jun Shrestha, Diksha Chen, Jingyi Wang, Yong Department of Physics University of Arkansas FayettevilleAR72701 United States Department of Chemistry and Biochemistry University of Arkansas FayettevilleAR72701 United States School of Engineering California State Polytechnic University Humboldt ArcataCA95521 United States Mechanical Engineering Program California State Polytechnic University Humboldt ArcataCA95521 United States Cell and Molecular Graduate Program University of Arkansas FayettevilleAR72701 United States Materials Science and Engineering Program University of Arkansas FayettevilleAR72701 United States

Light-based nanowelding of metallic nanoparticles is of particular interest because it provides convenient and controlled means for the conversion of nanoparticles into microstructures and fabrication of nanodevices. Here, we demonstrated the wavelength dependence of laser-induced nanowelded shapes of silver nanoparticles (AgNPs). We observed that the nanowelded microstructures illuminated by the 405 nm laser only were more branched than those formed with illumination of both the 405 nm and 532 nm lasers. We quantified this observation by several compactness descriptors and examined the dependence of the power of the 532 nm laser. More importantly, to understand the experimental observations, we formulated and tested a hypothesis by calculating the wavelength-dependent electric field enhancement due to surface plasmon resonance of the AgNPs and nanowelded microstructures when illuminated with lights at the two wavelengths. Based on the different patterns of "hot spots" for welding AgNPs from these calculations, numerical simulations successfully "reproduced" the different shapes of nanowelded microstructures, supporting our hypothesis. This work suggests the possibility of light-based controlling the shapes of laser-induced nanowelded microstructures of metallic nanoparticles. This work is expected to facilitate the development of better nanowelding strategies of metallic nanoparticles for broader applications. Copyright © 2023, The Authors. All rights reserved.

关键词： Surface plasmon resonance

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A Biphasic Liquid System for Low-Power Optothermal Bubble Generation and Enhanced Surface Binding of Proteins

A Biphasic Liquid System for Low-Power Optothermal Bubble Ge...

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Novel Optical materials and Applications, NOMA 2020

作者： Kim, Youngsun Zheng, Yuebing Materials Science and Engineering Program and Texas Materials Institute University of Texas at Austin AustinTX78712 United States Department of Mechanical Engineering University of Texas at Austin AustinTX78712 United States

A perfluoropentane-in-water biphasic system, capable of optothermally generating microbubbles at low power, enhanced surface binding of protein by the bulk-To-surface concentration with minimal loss in its activity. &... 详细信息

ISBN: (纸本)9781943580798

关键词： Proteins

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A reduced kinetic method for investigating non-local ion heat transport in ideal multi-species plasmas

arXiv

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arXiv 2024年

作者： Mitchell, Nicholas T. Chapman, David A. McDevitt, Christopher J. Read, Martin P. Kagan, Grigory The Blackett Laboratory Imperial College LondonSW7 2AZ United Kingdom First Light Fusion Ltd. Unit 9/10 Oxford Pioneer Park Mead Road Yarnton Kidlington OX5 1QU United Kingdom Nuclear Engineering Program Department of Materials Science and Engineering University of Florida GainesvilleFL32611 United States

A reduced kinetic method (RKM) with a first-principle collision operator is introduced in a 1D2V planar geometry and implemented in a computationally inexpensive code to investigate non-local ion heat transport in multi-species plasmas. The RKM successfully reproduces local results for multi-species ion systems and the important features expected to arise due to non-local effects on the heat flux are captured. In addition to this, novel features associated with multi-species, as opposed to single species, case are found. Effects of non-locality on the heat flux are investigated in mass and charge symmetric and asymmetric ion mixtures with temperature, pressure, and concentration gradients. In particular, the enthalpy flux associated with diffusion is found to be insensitive to sharp pressure and concentration gradients, increasing its significance in comparison to the conductive heat flux driven by temperature gradients in non-local scenarios. The RKM code can be used for investigating other kinetic and non-local effects in a broader plasma physics context. Due to its relatively low computational cost it can also serve as a practical non-local ion heat flux closure in hydrodynamic simulations or as a training tool for machine learning surrogates. © 2024, CC BY.

关键词： Ions

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