4.7 Article

Molecular insights into the role of O2 in reversed C2H6/C2H4 separation on metal-organic frameworks

相关参考文献

注意:仅列出部分参考文献,下载原文获取全部文献信息。
Article Engineering, Chemical

In silico screening and design strategies of ethane-selective metal-organic frameworks for ethane/ethylene separation

Hongjian Tang et al.

Summary: This study computationally screened a group of top-performing metal-organic frameworks for selective adsorption of C(2)H(6) over C2H4, identifying pore geometry as a key factor governing C2H6-selective adsorption. Six design strategies were proposed to boost separation performance, offering guidelines for the rational design of new MOFs towards high-performance C2H6/C(2)H(4) separation.

AICHE JOURNAL (2021)

Article Environmental Sciences

Recent advances in the application of water-stable metal-organic frameworks: Adsorption and photocatalytic reduction of heavy metal in water

Zhongwu Li et al.

Summary: Water-stable metal organic frameworks (WMOFs) have excellent adsorption properties and can also photocatalytically reduce heavy metal ions, showing great potential for efficient removal of heavy metals from water.

CHEMOSPHERE (2021)

Article Chemistry, Multidisciplinary

Reversible Scavenging of Dioxygen from Air by a Copper Complex

Kurtis M. Carsch et al.

Summary: The study found that (L-EMind)Cu(O-2) exhibits exceptional air and thermal stability in molecular copper-dioxygen coordination chemistry, with the O-2 binding being reversible. Additionally, it plays a crucial role in catalytic oxidation reactions.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2021)

Article Chemistry, Physical

Structural and Hydrolytic Stability of Coordinatively Unsaturated Metal-Organic Frameworks M3(BTC)2 (M = Cu, Co, Mn, Ni, and Zn): A Combined DFT and Experimental Study

Wenjuan Xue et al.

Summary: The study focused on the structural and hydrolytic stabilities of coordinatively unsaturated paddlewheel M-3(BTC)(2) materials, revealing that the intensity of structural oscillation varies with different metal types. It was also found that water molecules induce oscillations of M-O bonds and play a role in the hydrolytic breakdown of the materials. Additionally, the hydrolytic stability trend of different metal-3(BTC)(2) materials was predicted, with Cu-3(BTC)(2) showing the highest stability.

JOURNAL OF PHYSICAL CHEMISTRY C (2021)

Article Nanoscience & Nanotechnology

Chemically Stable Hafnium-Based Metal-Organic Framework for Highly Efficient C2H6/C2H4 Separation under Humid Conditions

Xiao-Wen Gu et al.

Summary: (Hf)DUT-52a is a chemically stable material with high ethane adsorption capacity and C2H6/C2H4 selectivity, performing well under 40% relative humidity with excellent water stability.

ACS APPLIED MATERIALS & INTERFACES (2021)

Article Chemistry, Physical

A Robust Hydrogen-Bonded Metal-Organic Framework with Enhanced Ethane Uptake and Selectivity

Minjung Kang et al.

Summary: The article presents a metal-organic framework with high selectivity in absorbing C2H6, exhibiting both structural stability and elevated C2H6 adsorption, providing a promising option for practical applications.

CHEMISTRY OF MATERIALS (2021)

Article Chemistry, Multidisciplinary

Scalable Room-Temperature Synthesis of Highly Robust Ethane-Selective Metal-Organic Frameworks for Efficient Ethylene Purification

Shubo Geng et al.

Summary: The study introduced two new C2H6-selective MOF adsorbents with high stability and selectivity, which can effectively separate ethylene from ethane even in high humidity conditions. The scalable synthesis method and potential industrial applications make them promising for practical use in industrial settings.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2021)

Article Chemistry, Multidisciplinary

Breaking the trade-off between selectivity and adsorption capacity for gas separation

Naveen Kumar et al.

Summary: A systematic crystal engineering study has successfully tuned the pore size and chemistry of hybrid ultramicroporous materials for effective C2H2/CO2 separation, with SIFSIX-21-Ni exhibiting exceptional separation selectivity and high adsorption capacity.
Review Multidisciplinary Sciences

Elucidating the mechanisms of Paraffin-Olefin separations using nanoporous adsorbents: An overview

Dipendu Saha et al.

Summary: This review discusses different mechanisms for separating olefins by adsorption, including affinity-based separation, separation based on pore size and shape, and non-equilibrium separation. Adsorption as a novel, sustainable, and inexpensive separation strategy requires the design of suitable adsorbents.

ISCIENCE (2021)

Article Chemistry, Multidisciplinary

Metal-Organic Framework Materials for the Separation and Purification of Light Hydrocarbons

Wen-Gang Cui et al.

ADVANCED MATERIALS (2020)

Article Engineering, Chemical

Reversed ethane/ethylene adsorption in a metal-organic framework via introduction of oxygen

Ling Yang et al.

CHINESE JOURNAL OF CHEMICAL ENGINEERING (2020)

Article Chemistry, Physical

Theoretical Insights into the Initial Hydrolytic Breakdown 'of HKUST-1

Wenjuan Xue et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2020)

Article Chemistry, Multidisciplinary

Pore-Space-Partition-Enabled Exceptional Ethane Uptake and Ethane-Selective Ethane-Ethylene Separation

Huajun Yang et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2020)

Article Engineering, Chemical

Heterometallic Metal Organic Frameworks for Air Separation: A Computational Study

Karuppasamy Gopalsamy et al.

INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH (2020)

Article Chemistry, Physical

Spin-Crossover Effects in Reversible O2 Binding on a Dinuclear Cobalt(II) Complex

Jifeng Sun et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2020)

Review Chemistry, Multidisciplinary

Water Adsorption Properties and Applications of Stable Metal-organic Frameworks

Zhang Jinwei et al.

ACTA CHIMICA SINICA (2020)

Article Chemistry, Multidisciplinary

A Robust Ethane-Trapping Metal-Organic Framework with a High Capacity for Ethylene Purification

Omid T. Qazvini et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2019)

Article Thermodynamics

Advances, Updates, and Analytics for the Computation-Ready, Experimental Metal-Organic Framework Database: CoRE MOF 2019

Yongchul G. Chung et al.

JOURNAL OF CHEMICAL AND ENGINEERING DATA (2019)

Article Chemistry, Multidisciplinary

Cage-Interconnected Metal-Organic Framework with Tailored Apertures for Efficient C2H6/C2H4 Separation under Humid Conditions

Heng Zeng et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2019)

Review Chemistry, Inorganic & Nuclear

Structure and reactivity of the first-row d-block metal-superoxo complexes

Shunichi Fukuzumi et al.

DALTON TRANSACTIONS (2019)

Article Chemistry, Physical

New Model for Predicting Adsorption of Polar Molecules in Metal-Organic Frameworks with Unsaturated Metal Sites

Christopher Campbell et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2018)

Article Materials Science, Multidisciplinary

Recent advances in gas storage and separation using metal-organic frameworks

Hao Li et al.

MATERIALS TODAY (2018)

Article Chemistry, Physical

Degradation paths of manganese-based MOF materials in a model oxidative environment: a computational study

Elena V. Khramenkova et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2018)

Article Chemistry, Multidisciplinary

Boosting Ethane/Ethylene Separation within Isoreticular Ultramicroporous Metal-Organic Frameworks

Rui-Biao Lin et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2018)

Article Chemistry, Physical

Molecular sieving of ethylene from ethane using a rigid metal-organic framework

Rui-Biao Lin et al.

NATURE MATERIALS (2018)

Article Multidisciplinary Sciences

Ethane/ethylene separation in a metal-organic framework with iron-peroxo sites

Libo Li et al.

SCIENCE (2018)

Article Chemistry, Physical

Adsorption and Separation Mechanism of Thiophene/Benzene in MFI Zeolite: A GCMC Study

Hui Fu et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2017)

Article Chemistry, Physical

The path towards sustainable energy

Steven Chu et al.

NATURE MATERIALS (2017)

Article Multidisciplinary Sciences

Control of zeolite framework flexibility and pore topology for separation of ethane and ethylene

Pablo J. Bereciartua et al.

SCIENCE (2017)

Review Chemistry, Multidisciplinary

Postsynthetic Tuning of Metal-Organic Frameworks for Targeted Applications

Timur Islamoglu et al.

ACCOUNTS OF CHEMICAL RESEARCH (2017)

Article Chemistry, Physical

RASPA: molecular simulation software for adsorption and diffusion in flexible nanoporous materials

David Dubbeldam et al.

MOLECULAR SIMULATION (2016)

Review Chemistry, Multidisciplinary

Applications of water stable metal-organic frameworks

Chenghong Wang et al.

CHEMICAL SOCIETY REVIEWS (2016)

Article Chemistry, Physical

Screening of Copper Open Metal Site MOFs for Olefin/Paraffin Separations Using DFT-Derived Force Fields

Ambarish R. Kulkarni et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2016)

Article Chemistry, Physical

Predicting Methane Storage in Open-Metal-Site Metal-Organic Frameworks

Hyun Seung Koh et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2015)

Article Chemistry, Physical

Hydrothermal Breakdown of Flexible Metal-Organic Frameworks: A Study by First-Principles Molecular Dynamics

Volker Haigis et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2015)

Article Multidisciplinary Sciences

Efficient purification of ethene by an ethane-trapping metal-organic framework

Pei-Qin Liao et al.

NATURE COMMUNICATIONS (2015)

Review Chemistry, Multidisciplinary

Water Stability and Adsorption in Metal-Organic Frameworks

Nicholas C. Burtch et al.

CHEMICAL REVIEWS (2014)

Article Chemistry, Physical

Interaction of Small Gases with the Unsaturated Metal Centers of the HKUST-1 Metal Organic Framework

Barbara Supronowicz et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2013)

Review Multidisciplinary Sciences

The Chemistry and Applications of Metal-Organic Frameworks

Hiroyasu Furukawa et al.

SCIENCE (2013)

Article Chemistry, Multidisciplinary

On the Mechanism Behind the Instability of Isoreticular Metal-Organic Frameworks (IRMOFs) in Humid Environments

Luca Bellarosa et al.

CHEMISTRY-A EUROPEAN JOURNAL (2012)

Article Chemistry, Physical

Revised self-consistent continuum solvation in electronic-structure calculations

Oliviero Andreussi et al.

JOURNAL OF CHEMICAL PHYSICS (2012)

Article Chemistry, Multidisciplinary

Multiwfn: A multifunctional wavefunction analyzer

Tian Lu et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2012)

Article Chemistry, Multidisciplinary

Absolute Molecular Sieve Separation of Ethylene/Ethane Mixtures with Silver Zeolite A

Sonia Aguado et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2012)

Article Chemistry, Applied

Algorithms and tools for high-throughput geometry-based analysis of crystalline porous materials

Thomas F. Willems et al.

MICROPOROUS AND MESOPOROUS MATERIALS (2012)

Article Chemistry, Inorganic & Nuclear

σ-Donor and π-Acceptor Properties of Phosphorus Ligands: An Insight from the Natural Orbitals for Chemical Valence

Mariusz P. Mitoraj et al.

INORGANIC CHEMISTRY (2010)

Article Chemistry, Multidisciplinary

Highly-Selective and Reversible O2 Binding in Cr3(1,3,5-benzenetricarboxylate)2

Leslie J. Murray et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2010)

Article Chemistry, Multidisciplinary

Revealing Noncovalent Interactions

Erin R. Johnson et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2010)

Review Chemistry, Multidisciplinary

Selective gas adsorption and separation in metal-organic frameworks

Jian-Rong Li et al.

CHEMICAL SOCIETY REVIEWS (2009)

Article Engineering, Chemical

Adsorption and separation of binary mixtures in a metal-organic framework Cu-BTC: A computational study

Sanyue Wang et al.

SEPARATION AND PURIFICATION TECHNOLOGY (2008)

Article Chemistry, Physical

Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases

Joost VandeVondele et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

Article Biochemistry & Molecular Biology

Natural orbitals for chemical valence as descriptors of chemical bonding in transition metal complexes

Mariusz Mitoraj et al.

JOURNAL OF MOLECULAR MODELING (2007)

Article Chemistry, Multidisciplinary

Exceptional negative thermal expansion in isoreticular metal-organic frameworks

David Dubbeldam et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2007)

Article Computer Science, Interdisciplinary Applications

QUICKSTEP: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach

J VandeVondele et al.

COMPUTER PHYSICS COMMUNICATIONS (2005)