Hierarchical flowerlike magnesium oxide hollow spheres with extremely high surface area for adsorption and catalysis

Publications associées (27)

À propos
Confidentialité
Mentions légales

Graph Chatbot

Mechanisms of the Heterogeneously Catalyzed Reaction of CO2 Hydrogenation on Transition Metal Surfaces

Kun Zhao

Renewable energy supply and energy storage in a closed materials cycle are the urgent global challenges of the 21st century. Carbon dioxide (CO2) hydrogenation over catalysts is a method to produce synthetic fuels from renewable energy in a CO2 neutral cyc ...

EPFL2020

Correlation between Ethylene Adsorption Energies and Core-Level Shifts for Pd Nanoclusters

Density functional theory calculations have been used to investigate the adsorption of ethylene on Pd nanoclusters together with shifts in core-level binding energies of Pd atoms bonded to the adsorbate. The adsorption energy is found to correlate with the ...

2019

Adsorption of HPDX and CaHPOx (x=1, ...,4) molecules on anatase TiO2 (001) surfaces

Alfonso Baldereschi, Michel Posternak

perform DFT calculations within the COSMO framework to study the adsorption properties of the CaHPOx (x = 1,...,4) phosphate family, and of the related HPOx acids, on a paradigmatic anatase (001) surface. Of particular interest is CaHPO4, a precursor of hy ...

ELSEVIER SCIENCE BV2019

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, Pascal Alexander Schouwink, 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

Site Selective Detection of Methane Dissociation on Stepped Pt Surfaces

Rainer Beck, Ana Gutiérrez González

We report a combined experimental and theoretical study comparing methane dissociation on three di erent platinum surfaces Pt(111), Pt(211), and Pt(110)-(1 × 2). Re ection absorption infrared spectroscopy (RAIRS) was used to detect chemisorbed methyl speci ...

2019

Applicability of Tail Corrections in the Molecular Simulations of Porous Materials

Berend Smit, Daniele Ongari, Kevin Maik Jablonka

Molecular simulations with periodic boundary conditions require the definition of a certain cutoff radius, r(c) beyond which pairwise dispersion interactions are neglected. For the simulation of homogeneous phases the use of tail corrections is well-establ ...

2019

Adsorption Free Energy of Single Amino Acids at the Rutile (110)/ Water Interface Studied by Well-Tempered Metadynamics

Paul Bowen, Ulrich Aschauer, Azade Yazdan Yar

Single amino acids are present in blood plasma and are the building blocks of larger organic residues. Their interaction with surfaces is therefore crucial for biomedical applications in contact with blood. In this work, we use well-tempered metadynamics t ...

2018

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

Berend Smit, Kyriakos Stylianou, Seyedmohamad Moosavi, 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

In situ Control of the Adsorption Species in CO2 Hydrogenation: Determination of Intermediates and Byproducts

Andreas Züttel, Emanuele Moioli, Ligang Wang, Kun Zhao, Marco Calizzi

CO2 hydrogenation over catalysts is a potentially exciting method to produce fuels while closing the CO2 cycle and mitigating global warming. The mechanism of this process has been controversial due to the difficulty in clearly identifying the species pres ...

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

Page 2 sur 3