Publications related to Transformation of a Chiral Nanoporous Bimetallic Cyano-Bridged Framework Triggered by Dehydration/Rehydration

A Robust Framework for Generating Adsorption Isotherms to Screen Materials for Carbon Capture

Seyedmohamad Moosavi, Berend Smit, Elias Moubarak, Susana Garcia Lopez

To rank the performanceof materials for a given carbon captureprocess, we rely on pure component isotherms from which we predictthe mixture isotherms. For screening a large number of materials,we also increasingly rely on isotherms predicted from molecular ...

AMER CHEMICAL SOC2023

An Experimental Setup for Heterogeneous Catalysis on Atomically Defined Metal Nanostructures

Jean-Guillaume De Groot

The main objective of this PhD thesis is to link the atomic scale structure to the catalytic properties of self-assembled nanostructures. The growth and characterization of these nanostructures was carried out in an ultra-high vacuum (UHV) chamber initiall ...

EPFL2021

Characterization of metal organic frameworks of interest for gas adsorption/separation applications

Mehrdad Asgari

Metal-Organic Frameworks (MOFs) are a class of porous materials that are applicable in many energy and environmentally relevant areas, due to their unique features including unprecedented internal surface areas and easy chemical tunability. Gas separation ...

EPFL2020

Understanding How Ligand Functionalization Influences CO2 and N-2 Adsorption in a Sodalite Metal-Organic Framework

Michele Ceriotti, Mehrdad Asgari, Wendy Lee Queen, Olga Trukhina, Pascal Alexander Schouwink, Ilia Kochetygov, Rocio Semino Barbaresi

In this work, a detailed study is conducted to understand how ligand substitution influences the CO, and N-2 adsorption properties of two highly crystalline sodalite metal-organic frameworks (MOFs) known as Cu-BTT (BTT-3 = 1,3,5-benzenetristetrazolate) and ...

AMER CHEMICAL SOC2020

Incorporation of Clathrochelate-Based Metalloligands in Metal-Organic Frameworks by Solvent-Assisted Ligand Exchange

Kay Severin, Rosario Scopelliti, Farzaneh Fadaei Tirani, José Luis Bila, Ophélie Marie Planes, Pascal Alexander Schouwink

Iron(II) cage complexes with terminal 4-pyridyl groups can be incorporated in metal-organic frameworks (MOFs) via solvent-assisted ligand exchange (SALE). Paddle -wheeled MOFs with N,N'-di-4-pyridylnaphthalenete-tracarboxydiimide pillars were used as start ...

2020

Metal-organic framework derived copper catalysts for CO2 to ethylene conversion

Jun Li, Yun Liu, Ning Wang

The electrochemical reduction of CO2 to ethylene provides a carbon-neutral avenue for the conversion of CO2 to value-added fuels and feedstocks, so contributing to the storage of intermittent renewable electricity. The exploration of efficient electrocatal ...

Royal Society of Chemistry2020

Shape Engineering of Metal-Organic Frameworks via MOF@Polymer Composite Fabrication

Bardiya Valizadeh

Metal-organic frameworks (MOFs) are a fascinating class of porous materials that have become the subject of research owing to their unique characteristics such as high surface areas, low densities, and structural tunability. Recently, the research has been ...

EPFL2020

An In-Situ Neutron Diffraction and DFT Study of Hydrogen Adsorption in a Sodalite-Type Metal-Organic Framework, Cu-BTTri

Safak Bulut, Michele Ceriotti, Mehrdad Asgari, Wendy Lee Queen, Olga Trukhina, Pascal Alexander Schouwink, Ilia Kochetygov, Shuliang Yang, Rocio Semino Barbaresi

Herein we present a detailed study of the hydrogen adsorption properties of Cu‐BTTri, a robust crystalline metal–organic framework containing open metal‐coordination sites. Diffraction techniques, carried out on the activated framework, reveal a structure ...

2019

A new post-synthetic polymerization strategy makes metal-organic frameworks more stable

Safak Bulut, Emad Oveisi, Mehrdad Asgari, Daniel Teav Sun, Wendy Lee Queen, Li Peng, Olga Trukhina, Shuliang Yang, Abbas Jamali

Metal-organic frameworks are of interest in a number of host-guest applications. However, their weak coordination bonding often leads to instability in aqueous environments, particularly at extreme pH, and hence, is a challenging topic in the field. In thi ...

2019

Modeling the Structural and Thermal Properties of Loaded Metal–Organic Frameworks. An Interplay of Quantum and Anharmonic Fluctuations

Michele Ceriotti, Venkat Kapil

Metal–organic frameworks show both fundamental interest and great promise for applications in adsorption-based technologies, such as the separation and storage of gases. The flexibility and complexity of the molecular scaffold pose a considerable challenge ...

2019

Evaluating Charge Equilibration Methods To Generate Electrostatic Fields in Nanoporous Materials

Berend Smit, Daniele Ongari, Peter George Boyd, Amber Kashan Mace, Özge Kadioglu

Charge equilibration (Qeq) methods can estimate the electrostatic potential of molecules and periodic frameworks by assigning point charges to each atom, using only a small fraction of the resources needed to compute density functional (DFT)-derived charge ...

2019

Biporous Metal-Organic Framework with Tunable CO2/CH4 Separation Performance Facilitated by Intrinsic Flexibility

Seyedmohamad Moosavi, Berend Smit, Kyriakos Stylianou, Daniele Ongari, Peter George Boyd, Andrzej Gladysiak, Arunraj Chidambaram, Kathryn Suzanne Deeg, Kaili Yee Ordiz

In this work, we report the synthesis of SION-8, a novel metal-organic framework (MOF) based on Ca(II) and a tetracarboxylate ligand TBAPy(4-) endowed with two chemically distinct types of pores characterized by their hydrophobic and hydrophilic properties ...

2018

Design of Surface-Supported Bio-inspired Networks for CO2 and O2 Activation at Room Temperature

Daniel Eduardo Hurtado Salinas

The structure of a biological system defines its function. Therefore, nature has developed sophisticated systems that catalyze chemical reactions that are vital for life on earth. For instance, the photosynthesis is a biological process that is partially r ...

EPFL2018

Rational Design of a Low-Cost, High-Performance Metal-Organic Framework for Hydrogen Storage and Carbon Capture

Berend Smit, Kyriakos Stylianou, Matthew David Witman, Andrzej Gladysiak

We present the in silico design of a MOF-74 analogue, hereon known as M-2(DHFUMA) [M = Mg, Fe, Co, Ni, Zn], with enhanced small-molecule adsorption properties over the original M-2(DOBDC) series. Constructed from 2,3-dihydroxyfumarate (DHFUMA), an aliphati ...

2017

Structural characterization of framework-gas interactions in the metal-organic framework Co-2(dobdc) by in situ single-crystal X-ray diffraction

Miguel Gonzalez, Wendy Lee Queen

The crystallographic characterization of framework-guest interactions in metal-organic frameworks allows the location of guest binding sites and provides meaningful information on the nature of these interactions, enabling the correlation of structure with ...

2017

Hydrogen Storage in the Expanded Pore Metal-Organic Frameworks M-2(dobpdc) (M = Mg, Mn, Fe, Co, Ni, Zn)

Miguel Gonzalez, Wendy Lee Queen

The hydrogen storage properties of a new family of isostructural metal organic frameworks are reported. The frameworks M-2(dobpdc) (M = Mg, Mn, Fe, Co, Ni, Zn; dobpdc(4-) = 4,4'-dioxidobiphenyl-3,3'-dicarboxylate) are analogous to the widely studied M-2(do ...

Amer Chemical Soc2016

Hydrogen Storage and Selective, Reversible O-2 Adsorption in a Metal-Organic Framework with Open Chromium(II) Sites

Wendy Lee Queen

A chromium(II)-based metal-organic framework Cr-3(Cr4Cl)(3)(BTT)(8) (Cr-BTT; BTT3 = 1,3,5-benzenetristetrazolate), featuring coordinatively unsaturated, redox-active Cr2+ cation sites, was synthesized and investigated for potential applications in H-2 ...

Wiley-VCH Verlag GmbH2016

Systematic Tuning and Multifunctionalization of Covalent Organic Polymers for Enhanced Carbon Capture

Berend Smit, Rocio Mercado, Johanna Maria Huck, Hui Wang

Porous covalent polymers are attracting increasing interest in the fields of gas adsorption, gas separation, and catalysis due to their fertile synthetic polymer chemistry, large internal surface areas, and ultrahigh hydrothermal stabilities. While precise ...

American Chemical Society2015

Activated carbon fibers for efficient VOC removal from diluted streams: the role of surface morphology

Lioubov Kiwi, Albert Renken, Guillaume Bastien Baur

The effect of the micropore structure of activated carbon fibers (ACFs) on the adsorption of toluene at low concentration (10-80 ppmv) was studied over two types of ACFs. Both adsorbents presented similar surface chemistry but different porous structure: o ...

Springer Verlag2015

Comprehensive study of carbon dioxide adsorption in the metal-organic frameworks M-2(dobdc) (M = Mg, Mn, Fe, Co, Ni, Cu, Zn)

Miguel Gonzalez, Berend Smit, Wendy Lee Queen

Analysis of the CO2 adsorption properties of a well-known series of metal-organic frameworks M-2(dobdc) (dobdc(4-) = 2,5-dioxido-1,4-benzenedicarboxylate; M = Mg, Mn, Fe, Co, Ni, Cu, and Zn) is carried out in tandem with in situ structural studies to ident ...

Royal Soc Chemistry2014