Publications associées à First-principles Hubbard U approach for small molecule binding in metal-organic frameworks

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

Michele Ceriotti, Wendy Lee Queen, Pascal Alexander Schouwink, Mehrdad Asgari, Olga Trukhina, 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

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

Michele Ceriotti, Wendy Lee Queen, Shuliang Yang, Mehrdad Asgari, Olga Trukhina, Safak Bulut, Ilia Kochetygov, 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

Performance of van der Waals Corrected Functionals for Guest Adsorption in the M-2(dobdc) Metal-Organic Frameworks

Berend Smit, Johanna Maria Huck

Small-molecule binding in metal-organic frameworks (MOFs) can be accurately studied both experimentally and computationally, provided the proper tools are employed. Herein, we compare and contrast properties associated with guest binding by means of densit ...

American Chemical Society2017

Unraveling Thermodynamics, Stability, and Oxygen Evolution Activity of Strontium Ruthenium Perovskite Oxide

Nicola Marzari, Ivano Eligio Castelli, Xi Cheng

Extensive investigations in understanding the functional mechanisms of metal oxides behind oxygen evolution have been carried out since an electrolyzer has demonstrated promising possibilities as a device to produce hydrogen for electrochemical energy conv ...

Amer Chemical Soc2017

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

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

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 ...

American Chemical Society2017

Mimicking Enzymatic Active Sites on Surfaces for Energy Conversion Chemistry

Klaus Kern, Magalí Alejandra Lingenfelder, Sebastian Stepanow

Metal organic supramolecular chemistry on surfaces has matured to a point where its underlying growth mechanisms are well understood and structures of defined coordination environments of metal atoms can be synthesized in a controlled and reproducible proc ...

Amer Chemical Soc2015

Small-Molecule Adsorption in Open-Site Metal-Organic Frameworks: A Systematic Density Functional Theory Study for Rational Design

Berend Smit

Using density functional theory, we systematically compute and investigate the binding enthalpies of 14 different small molecules in a series of isostructural metalorganic frameworks, M-MOF-74, with M = Mg, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn. The small ...

American Chemical Society2015

Redox chemistry and metal–insulator transitions intertwined in a nano-porous material

Berend Smit

Metal-organic frameworks are nano-porous adsorbents of relevance to gas separation and catalysis, and separation of oxygen from air is essential to diverse industrial applications. The ferrous salt of 2,5-dihydroxy-terephthalic acid, a metal-organic framew ...

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First-principles Hubbard U approach for small molecule binding in metal-organic frameworks

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

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

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

Performance of van der Waals Corrected Functionals for Guest Adsorption in the M-2(dobdc) Metal-Organic Frameworks

Unraveling Thermodynamics, Stability, and Oxygen Evolution Activity of Strontium Ruthenium Perovskite Oxide

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

Two-dimensional metal-organic networks as templates for the self-assembly of atom and cluster arrays

Mimicking Enzymatic Active Sites on Surfaces for Energy Conversion Chemistry

Small-Molecule Adsorption in Open-Site Metal-Organic Frameworks: A Systematic Density Functional Theory Study for Rational Design

Redox chemistry and metal–insulator transitions intertwined in a nano-porous material

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

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

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

Performance of van der Waals Corrected Functionals for Guest Adsorption in the M-2(dobdc) Metal-Organic Frameworks

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

Two-dimensional metal-organic networks as templates for the self-assembly of atom and cluster arrays

Mimicking Enzymatic Active Sites on Surfaces for Energy Conversion Chemistry

Small-Molecule Adsorption in Open-Site Metal-Organic Frameworks: A Systematic Density Functional Theory Study for Rational Design

Redox chemistry and metal–insulator transitions intertwined in a nano-porous material

Unraveling Thermodynamics, Stability, and Oxygen Evolution Activity of Strontium Ruthenium Perovskite Oxide