☆ 4.8 Article

Methylguanidinium Borohydride: An Ionic-Liquid-Based Hydrogen-Storage Material

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2010)

期刊

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

卷 49, 期 10, 页码 1871-1873

出版社

WILEY-V C H VERLAG GMBH

DOI: 10.1002/anie.200905359

关键词

ab initio calculations; boranes; energy carriers; hydrogen storage; ionic liquids

类别

Chemistry, Multidisciplinary

向作者/读者索取更多资源

Protocol

Reagent

作者

我是这篇论文的作者

点击您的名字以认领此论文并将其添加到您的个人资料中。

评论

主要评分

4.8

评分不足

次要评分

新颖性

-

重要性

-

科学严谨性

-

评价这篇论文

推荐

Article Chemistry, Physical

Assessing the propensity toward ionization in nanosized clusters of protic ionic liquids by Ab-initio methods

Andrea Le Donne, Stefano Russo, Enrico Bodo

Summary: This study investigates nanosized clusters of protic ionic liquids using ab-initio DFT methods, finding that compounds based on weak acids show a well-defined minimal size that represents the threshold for the onset of ionization phenomena.

CHEMICAL PHYSICS (2022)

添加到收藏夹

Article Electrochemistry

Exploring the hydrogen evolution catalytic activity of the orthorhombic and hexagonal borophene as the hydrogen storage material

Ende Yu, Yong Pan

Summary: The hydrogen evolution reaction activity of Pmmn borophene structure has been studied using ab-initio calculation. The results show that Pmmn borophene exhibits excellent hydrogen evolution reaction activity due to the enhanced electron transport capacity and unique charge distribution in the adsorbed state.

ELECTROCHIMICA ACTA (2022)

添加到收藏夹

Article Chemistry, Physical

Unraveling H2 chemisorption and physisorption on metal decorated graphene using quantum Monte Carlo

Yasmine S. Al-Hamdani, Andrea Zen, Dario Alfe

Summary: Molecular hydrogen has the potential to reduce carbon dioxide emissions, but hydrogen gas storage is a major bottleneck. Physisorbing molecular hydrogen at ambient pressure and temperatures is a promising alternative. However, understanding hydrogen adsorption in well-defined nanomaterials remains experimentally challenging.

JOURNAL OF CHEMICAL PHYSICS (2023)

添加到收藏夹

Article Chemistry, Physical

High capacity hydrogen storage on zirconium decorated g-graphyne: A systematic first-principles study

Mukesh Singh, Alok Shukla, Brahmananda Chakraborty

Summary: In this study, the hydrogen-storage properties of Zr-decorated g-graphyne monolayer were investigated using Density Functional Theory (DFT). The results predict that each Zr atom can adsorb up to seven H2 molecules with a hydrogen gravimetric density of 7.95 wt% and a desorption temperature of 574 K, making it suitable for fuel-cell applications. The strong attachment between decorated Zr atom and graphyne sheet is due to charge transfer, while hydrogen molecules adsorb on Zr decorated graphyne through Kubas type of interactions. The stability of Zr+g-graphyne was confirmed through ab-initio molecular dynamics simulations. Overall, these findings suggest that Zr functionalized on g-graphyne could be a promising solid-state hydrogen storage material.

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY (2023)

添加到收藏夹

Article Chemistry, Physical

Mechano-ferroelectric coupling: stabilization enhancement and polarization switching in bent AgBiP2Se6 monolayers

Jing Shang, Congxin Xia, Chun Tang, Chun Li, Yandong Ma, Yuantong Gu, Liangzhi Kou

Summary: The bending deformation of AgBiP2Se6 monolayers can manipulate the polarization direction and domain size, significantly improving the ferroelectric stability. This mechano-ferroelectric coupling represents a new mechanism for stabilization and polarization flip in 2D ferroelectrics, with potential applications in next-generation non-volatile storage devices.

NANOSCALE HORIZONS (2021)

添加到收藏夹

Article Chemistry, Physical

Role of vacancy defects on the dehydrogenation properties of the ternary hydride ZrNiH3: Ab-initio insights

M. Rkhis, R. Anoua, A. Alaoui-Belghiti, S. Laasri, S. Touhtouh, E. K. Hlil, M. Bououdina, K. Zaidat, S. Obbade, A. Hajjaji

Summary: ZrNi is a promising candidate for hydrogen storage and Ni-MH rechargeable batteries. Vacancy defects, especially nickel vacancies, have a significant impact on the dehydrogenation properties of ZrNiH3. The formation enthalpy decreases with increasing vacancy concentration, affecting the stability and hydrogen storage capability of the material.

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY (2021)

添加到收藏夹

Article Chemistry, Physical

Understanding the Role of Oxygen Vacancies in the Stability of ZnO(0001)-(1 x 3) Surface Reconstructions

J. Paez-Ornelas, R. Ponce-Perez, H. N. Fernandez-Escamilla, E. Murillo-Bracamontes, H. A. Borbon-Nunez, Joseph P. Corbett, Ma Guadalupe Moreno Armenta, J. Guerrero-Sanchez

Summary: Theoretical models identified two stable reconstructions for oxygen-poor limits with oxygen vacancies, potentially explaining the experimentally observed (1 x 3) reconstruction. The striped pattern from the double oxygen vacancy model is consistent with experimental measurements, supporting the formation of Zn atomic wires in the [1000] direction.

JOURNAL OF PHYSICAL CHEMISTRY C (2021)

添加到收藏夹

Article Chemistry, Physical

Exploring Hydrogen Incorporation into the Nb4AlC3 MAX Phases: Ab Initio Calculations

Yudong Fu, Zifeng Li, Weihong Gao, Danni Zhao, Zhihao Huang, Bin Sun, Mufu Yan, Guotan Liu, Zihang Liu

Summary: This study reveals the incorporation mechanism of hydrogen into Nb4AlC3 MAX phase using ab initio calculations. The study finds that the interstice of the Nb-Al layer has thermal stability and is the most probable insertion site for hydrogen, while C vacancies and Al vacancies can also serve as possible sites for hydrogen incorporation. The introduction of vacancies significantly increases the hydrogen storage capacity of the MAX phase.

MATERIALS (2022)

添加到收藏夹

Article Chemistry, Multidisciplinary

Metal-organic frameworks as hypergolic additives for hybrid rockets

Olivier Jobin, Cristina Mottillo, Hatem M. Titi, Joseph M. Marrett, Mihails Arhangelskis, Robin D. Rogers, Bachar Elzein, Tomislav Friscic, Etienne Robert

Summary: Hybrid rocket propulsion simplifies engine design and operation, thereby reducing launch costs. Hypergolic metal-organic frameworks (HMOFs) can be used as additives to trigger hypergolic ignition in conventional paraffin-based fuels, providing stability and safety advantages over other hypergolic additives.

CHEMICAL SCIENCE (2022)

添加到收藏夹

Article Physics, Applied

2D rare-earth metal carbides (MXenes) Mo2NdC2T2 electronic structure and magnetic properties: A DFT plus U study

Shukai Yao, Babak Anasori, Alejandro Strachan

Summary: 2D rare-earth metal carbides (MXenes) with novel electronic and magnetic properties and potential as scalable 2D magnets were investigated. The effect of the U parameter on the stability and magnetism of different termination sites was studied. It was found that Mo2NdC2O2 and Mo2NdC2(OH)(2) exhibited magnetic properties regardless of termination and Hubbard U value.

JOURNAL OF APPLIED PHYSICS (2022)

添加到收藏夹

Article Thermodynamics

Combustion chemistry of methoxymethanol. Part I: Chemical kinetics of hydrogen-abstraction reactions and the unimolecular reactions of the product [C2H5O2] radicals

Yuxiang Zhu, Chong-Wen Zhou, Alexander A. Konnov

Summary: In this study, the reaction kinetics of hydrogen-abstraction reactions from methoxymethanol by various radicals were investigated using high-level ab initio calculations. It was found that the H-abstraction reactions from the secondary carbon atom of methoxymethanol are favored pathways. Different radicals have different rate constants for hydrogen-abstraction reactions at different temperatures.

COMBUSTION AND FLAME (2021)

添加到收藏夹

Article Chemistry, Physical

Alternative Energy Carriers: Unique Interfaces for Electrochemical Hydrogenic Transformations

Gerard M. Carroll, Matthew A. Gebbie, Shannon S. Stahl, Mathew R. Johnson, Oana R. Luca, Haley A. Petersen, Yannick J. Bomble, Nathan R. Neale, Randy D. Cortright

Summary: The shift toward renewable energy sources has led to significant innovation in energy storage technologies and a reduction in the cost of storing electricity. This opens up possibilities for the development of new energy storage forms.

ADVANCED ENERGY MATERIALS (2023)

添加到收藏夹

Article Materials Science, Multidisciplinary

Theoretical studies of the thermodynamic and mechanical properties of Mg-Pt system. An insight into phase equilibria

W. Gierlotka, A. Debski, S. Terlicka, W. Gasior, M. Peska, J. Dworecka-Wojcik, M. Polanski

Summary: In this study, ab initio calculations were used to investigate the phase diagram and mechanical properties of the Mg-Pt system. A preliminary phase diagram and crystal structure of the MgPt phase were proposed. The results showed that the MgPt phase had the most negative formation free energy change.

JOURNAL OF MATERIALS RESEARCH (2022)

添加到收藏夹

Article Chemistry, Physical

Correlations of Ionic Migration and Deep-Level Traps Leads to Surface Defect Formation in Perovskite Solar Cells

Xue Zheng, Xiao Wang, Weimin Li, Zhenghao Liu, Wenjie Ming, Huan Wang, Han Wang, Da Li, Bo Liu, Chunlei Yang

Summary: This study reveals that iodine interstitials construct stable, deep-level bulk defects in the polycrystalline MAPbI(3) and their activation energy level can be modulated through external bias. Under forward bias, mobile bulk defects migrate and transform into surface defect states, introducing additional nonradiative recombination pathways.

JOURNAL OF PHYSICAL CHEMISTRY C (2021)

添加到收藏夹

Article Chemistry, Physical

Anisotropy of the Pressure Effect in the Ti3O5 Phase Transition Process Resolved by Direction-Dependent Interface Propagation

Stefan Juetten, Thomas Bredow

Summary: The transformation of Ti3O5 from the metastable lambda-phase to the stable beta-phase can be induced by external pressure, irradiation, or electric current. A recent study has revealed a selection rule for the photoinduced phase transition, showing that the transition only occurs when the pump pulse is applied to the ab plane. In this theoretical study, the possible reasons for this phenomenon are investigated, and the relative free energy of different phases under external pressure is calculated using density functional theory (DFT). The phase transition process is further examined by considering the formation and propagation of a beta-phase front in lambda-Ti3O5. The results confirm that phase transitions involving the ab interface are energetically favored, providing a rationalization for the experimental findings. The effect of pressure on the phase transition is attributed to the softening of specific phonon modes.

JOURNAL OF PHYSICAL CHEMISTRY C (2023)

添加到收藏夹

Article Chemistry, Multidisciplinary

Precise Activation of Ammonia and Carbon Dioxide by an Iminodisilene

Daniel Wendel, Tibor Szilvasi, Daniel Henschel, Philipp J. Altmann, Christian Jandl, Shigeyoshi Inoue, Bernhard Rieger

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2018)

添加到收藏夹

Article Chemistry, Multidisciplinary

Positive effect of 1,8-diazabicyclo[5.4.0]undec-7-ene (DBU) on homogeneous photocatalytic reduction of CO2

Markus Pschenitza, Simon Meister, Bernhard Rieger

CHEMICAL COMMUNICATIONS (2018)

添加到收藏夹

Article Engineering, Chemical

Additive Manufacturing of Al2O3-Based Carriers for Heterogeneous Catalysis

Theresa Ludwig, Jennie von Seckendorff, Carsten Troll, Richard Fischer, Markus Tonigold, Bernhard Rieger, Olaf Hinrichsen

CHEMIE INGENIEUR TECHNIK (2018)

添加到收藏夹

Article Chemistry, Physical

Radical-Initiated and Thermally Induced Hydrogermylation of Alkenes on the Surfaces of Germanium Nanosheets

Haoyang Yu, Tobias Helbich, Lavinia M. Scherf, Jian Chen, Kai Cui, Thomas F. Faessler, Bernhard Rieger, Jonathan G. C. Veinot

CHEMISTRY OF MATERIALS (2018)

添加到收藏夹

Article Materials Science, Multidisciplinary

Charge transfer doping in functionalized silicon nanosheets/P3HT hybrid material for applications in electrolyte-gated field-effect transistors

Alina Lyuleeva, Philipp Holzmueller, Tobias Helbich, Martin Stutzmann, Martin S. Brandt, Markus Becherer, Paolo Lugli, Bernhard Rieger

JOURNAL OF MATERIALS CHEMISTRY C (2018)

添加到收藏夹

Article Chemistry, Multidisciplinary

Dissipative Self-Assembly of Photoluminescent Silicon Nanocrystals

Raphael K. Groetsch, Arzu Angi, Yonatan G. Mideksa, Caren Wanzke, Marta Tena-Solsona, Matthias J. Feige, Bernhard Rieger, Job Boekhoven

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2018)

添加到收藏夹

Article Chemistry, Multidisciplinary

Synthesis of next generation dual-responsive cross-linked nanoparticles and their application to anti-cancer drug delivery

Christina Schwarzenboeck, Peter J. Nelson, Ralf Huss, Bernhard Rieger

NANOSCALE (2018)

添加到收藏夹

Article Chemistry, Multidisciplinary

The influence of surface functionalization methods on the performance of silicon nanocrystal LEDs

Arzu Angi, Marius Loch, Regina Sinelnikov, Jonathan G. C. Veinot, Markus Becherer, Paolo Lugli, Bernhard Rieger

NANOSCALE (2018)

添加到收藏夹

Article Chemistry, Multidisciplinary

Lanthanide Luminescence Revealing the Phase Composition in Hydrating Cementitious Systems

Katja Burek, Joachim Dengler, Franziska Emmerling, Ines Feldmann, Michael U. Kumke, Julia Stroh

CHEMISTRYOPEN (2019)

添加到收藏夹

Article Chemistry, Physical

C-H Bond Activation of Silyl-Substituted Pyridines with Bis(Phenolate)Yttrium Catalysts as a Facile Tool towards Hydroxyl-Terminated Michael-Type Polymers

Thomas M. Pehl, Moritz Kraenzlein, Friederike Adams, Andreas Schaffer, Bernhard Rieger

CATALYSTS (2020)

添加到收藏夹

Article Construction & Building Technology

Reducing clinker factor in limestone calcined clay-slag cement using C-S-H seeding-A way towards sustainable binder

Xuerun Li, Joachim Dengler, Christoph Hesse

Summary: C-S-H seeding was used to reduce the OPC content while maintaining comparable strength in LC3 cement. The combination of calcined clay with supplementary cementitious materials such as microsilica, slag, and fly ash was investigated. The results showed that C-S-H seeding significantly enhanced strength and allowed for a lower OPC content. Correlations of heat release and pore size with strength demonstrated that C-S-H seeding increased strength through acceleration and microstructural changes.

CEMENT AND CONCRETE RESEARCH (2023)

添加到收藏夹

Article Construction & Building Technology

Thixotropy of superplasticized cement pastes-Underlying mechanisms considering the polycarboxylate molecular structure, interparticle interactions and hydration kinetics

David Nicia, Cordula Jakob, Daniel Jansen, Dimitri Ivanov, Oliver Mazanec, Joachim Dengler, Juergen Neubauer, Dirk Lowke

Summary: This study investigates the mechanisms of thixotropic structural build-up in superplasticized cement-based suspensions related to the PCE molecular structure. Through quantitative consideration of colloidal and contact interactions as well as very early hydration kinetics, the effect of PCE superplasticizers with varying side chain length and anionic charge ratio on thixotropic structural build-up was examined. The results show that the thixotropic structural build-up increases with decreasing PCE side chain length and increasing anionic charge ratio due to accelerated very early hydration kinetics, leading to an increase in specific surface area.

CEMENT AND CONCRETE RESEARCH (2023)

添加到收藏夹

Article Chemistry, Inorganic & Nuclear

Two-Photon Fluorescence in Red and Violet Conjugated Polymer Microspheres

Yanyan Zhi, Ziwei Feng, Tanisha Mehreen, Xiaoyuan Liu, Kirsty Gardner, Xiangping Li, Bai-Ou Guan, Lijuan Zhang, Sergey Vagin, Bernhard Rieger, Alkiviathes Meldrum

Summary: In this study, the two-photon fluorescence (TPF) of conjugated polymer (CP) microspheres with diameters up to tens of micrometers was investigated. Two types of polymers emitting in violet and red were synthesized and characterized. It was found that under femtosecond infrared excitation, both types of microspheres exhibited strong TPF, with the red-fluorescent microspheres showing a much stronger TPF compared to the violet-fluorescent microspheres. The enhanced hyperpolarizability associated with intermolecular interactions in the polymer solid was attributed to the excellent TPF performance of the red-fluorescent microspheres, suggesting a potential route for designing CP microspheres with superior TPF properties for sensing or imaging applications.

INORGANICS (2022)

添加到收藏夹

Meeting Abstract Chemistry, Multidisciplinary

Synthesis of diverse C-H bond activated nonmetallocene lanthanides as a versatile tool for functionalized homo-and blockcopolymers via group-transfer polymerization

Friederike Adams, Bernhard Rieger

ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY (2018)

添加到收藏夹

Article Chemistry, Multidisciplinary

Metal-Catalyzed Group-Transfer Polymerization: A Versatile Tool for Tailor-Made Functional (Co) Polymers

Friederike Adams, Philipp Pahl, Bernhard Rieger

CHEMISTRY-A EUROPEAN JOURNAL (2018)

添加到收藏夹

暂无数据

© Peeref 2019-2024. All rights reserved.