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Statistical mechanical model of gas adsorption in porous crystals with dynamic moieties

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Gas Separation Membranes with Atom-Thick Nanopores: The Potential of Nanoporous Single-Layer Graphene

Kumar Varoon Agrawal, Luis Francisco Villalobos Vazquez de la Parra, Kuang-Jung Hsu, Deepu Joseph Babu, Cédric Karel J Van Goethem

Gas separation is one of the most important industrial processes and is poised to take a larger role in the transition to renewable energy, e.g., carbon capture and hydrogen purification. Conventional gas separation processes involving cryogenic distillati ...

AMER CHEMICAL SOC2022

Flowing Gas Experiments Reveal Mechanistic Details of Interfacial Reactions on a Molecular Level at Knudsen Flow Conditions

Christian Ludwig, Michel Rossi, Riccardo Iannarelli

Knudsen flow experiments and its interpretation in terms of adsorption/desorption kinetics as well as quantitative uptake on substrates of interest is presented together with the description of critical design parameters of the Knudsen Flow Reactor (KFR). ...

2022

Electric metal contacts to monolayer blue phosphorus: electronic and chemical properties

Xiao Zhou

The contact nature when monolayer blue phosphorus (blueP) interfaces with three transition metal electrodes (i. e., Pd, Ir, and Pt) was unraveled by the ab initio density functional theory calculations. Specifically, n-type Schottky contact is observed for ...

ELSEVIER2022

In Situ Monitoring of the Surface Evolution of a Silver Electrode from Polycrystalline to Well-Defined Structures

Yunchang Liang

Capturing the surface-structural dynamics of metal electrocatalysts under certain electrochemical environments is intriguingly desired for understanding the behavior of various metal-based electrocatalysts. However, in situ monitoring of the evolution of a ...

AMER CHEMICAL SOC2022

Demonstrating and Unraveling a Controlled Nanometer-Scale Expansion of the Vacancy Defects in Graphene by CO2

Kumar Varoon Agrawal, Luis Francisco Villalobos Vazquez de la Parra, Kuang-Jung Hsu, Mojtaba Chevalier

A controlled manipulation of graphene edges and vacancies is desired for molecular separation, sensing and electronics applications. Unfortunately, available etching methods always lead to vacancy nucleation making it challenging to control etching. Herein ...

Wiley-VCH Verlag GmbH2022

Process-informed adsorbent design guidelines for direct air capture

Berend Smit

Direct air capture using solid adsorbents is a proven technology critical to reducing our net greenhouse gas emissions to zero and beyond. Currently, academic research into the technology mainly focuses on the devel-opment of new adsorbents. However, there ...

ELSEVIER SCIENCE SA2022

Molecular dynamics simulations of the evaporation of hydrated ions from aqueous solution

Philip Robin Loche

Although important for atmospheric processes and gas-phase catalysis, very little is known about the hydration state of ions in the vapor phase. Here we study the evaporation energetics and kinetics of a chloride ion from liquid water by molecular dynamics ...

NATURE PORTFOLIO2022

Evaluating CO2 breakthrough in a shaly a caprock material: a multi-scale experimental approach

Lyesse Laloui, Eleni Stavropoulou

The potential of underground CO2 storage relies on the sealing efficiency of an overlaying caprock that acts as a geological barrier. Shales are considered as potential caprock formations thanks to their favourable hydro-mechanical properties. In this work ...

Nature Research2022

Amine Functionalization in Porous Adsorbents for Carbon Capture and Conversion

Anita Justin

Metal-organic Frameworks (MOFs) are a class of crystalline porous materials with exceptionally high surface area, chemical tunability and stability. Due to alarming CO2 emission and global concern, research is focused on developing porous materials like MO ...

EPFL2022

Dynamic CO2 sorption on MgO-based sorbent in the presence of CO and H2O at elevated pressures

Seongmin Jin

The presence of gas species other than the target adsorbate in practical conditions causes complications in implementing a sorption-based process because of synergistic or detrimental effects on the sorption mechanism. MgO-based sorbents have attracted mas ...

2022

Robust metal-organic frameworks for dry and wet biogas upgrading

Kyriakos Stylianou, Arunraj Chidambaram

Biofuels are considered as viable, sustainable and renewable alternatives to fossil fuels. One amongst them is biomethane which has emerged as one of the valuable contributors in facilitating the essential transition towards green energy sources. Industria ...

ELSEVIER2021

Multiple Surface Site Three-Dimensional Structure Determination of a Supported Molecular Catalyst

Pierrick Berruyer

The structural characterization of supported molecular catalysts is challenging due to the low density of active sites and the presence of several organic/organometallic surface groups resulting from the often complex surface chemistry associated with supp ...

AMER CHEMICAL SOC2022

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