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Probing Adsorption Interactions in Metal-Organic Frameworks using X-ray Spectroscopy

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Ultrafast X-ray Spectroscopy of Heme Proteins

Dominik Kinschel

With the advent of X-ray free-electron lasers (XFELs) time-resolved X-ray spectroscopic techniques have advanced to the femtosecond regime. These are element selective techniques which offer unique insight into the electronic and chemical environment and d ...

EPFL2020

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

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

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

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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

Interpretation of x-ray absorption spectroscopy in the presence of surface hybridization

Katharina Johanna Diller

X-ray absorption spectroscopy (XAS) yields direct access to the electronic and geometric structure of hybrid inorganic-organic interfaces formed upon adsorption of complex molecules at metal surfaces. The unambiguous interpretation of corresponding spectra ...

American Institute of Physics2017

The Influence of Intrinsic Framework Flexibility on Adsorption in Nanoporous Materials

Berend Smit, Peter George Boyd, Matthew David Witman, Sudabeh Jawahery

For applications of metal-organic frameworks (MOFs) such as gas storage and separation, flexibility is often seen as a parameter that can tune material performance. In this work we aim to determine the optimal flexibility for the shape selective separation ...

American Chemical Society2017

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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

We investigate the sensitivity of X-ray absorption spectra, simulated using a general method, to properties of molecular excited states. Recently, Averbukh and co-workers [M. Ruberti et al., J. Chem. Phys. 140, 184107 (2014)] introduced an efficient and ac ...

American Institute of Physics2016

Fixed Energy X-ray Absorption Voltammetry and Extended X-ray Absorption fine Structure of Ag nanoparticle electrodes

Christos Comninellis

FEXRAV (Fixed Energy X-ray Absorption Voltammetry) has been recently introduced as a powerful tool in electrochemistry. It consists in measuring the X-ray absorption coefficient at a fixed X-ray energy while the electrochemical potential of the material un ...

Elsevier Science Sa2016