Publication

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

Publications associées (31)

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

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

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

David Benjamin Roger Antoine Gajan, Pierrick Berruyer, Moreno Lelli, Zhuoran Wang

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

N-coordinated bimetallic defect-rich nanocarbons as highly efficient electrocatalysts in advanced energy conversion applications

Ulf Anders Hagfeldt, Sining Yun

Defect engineering in heterostructured carbon-based electrode materials has evolved as an emerging strategy to boost the electrocatalytic activity. Herein, a facile single-step route is reported to synthesize novel N-coordinated bimetal doped graphitic car ...

ELSEVIER SCIENCE SA2022

Mechanistic Insight into Supramolecular Polymerization in Water Tunable by Molecular Geometry

Lukas Pfeifer

Supramolecular self-assembly in water based on non-covalent bonding is attracting major attention due to the potential of hydrogels and aqueous polymers in biomedical applications. Although supramolecular polymerization in organic solvents is well establis ...

CHINESE CHEMICAL SOC2022

Characterization of Chemisorbed Species and Active Adsorption Sites in Mg-Al Mixed Metal Oxides for High-Temperature CO2 Capture

Berend Smit, Christopher Patrick Ireland, Kevin Maik Jablonka, Susana Garcia Lopez

Mg-Al mixed metal oxides (MMOs), derived from the decomposition of layered double hydroxides (LDHs), have been purposed as adsorbents for CO2 capture of industrial plant emissions. To aid in the design and optimization of these materials for CO2 capture at ...

AMER CHEMICAL SOC2022

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

Pengfei Ou, Xiao Zhou, Cheng Chen

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

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

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

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

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

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