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

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Oxygen Evolution at the BiVO4-Water Interface: Mechanism of the Water Dehydrogenation Reaction

Alfredo Pasquarello, Julia Anna Wiktor, Sai Lyu

We study the water dehydrogenation reaction at the BiVO4(010)-water interface by combining nudged-elastic-band calculations and electronic structure calculations at the hybrid functional level. We investigate the pathway and the kinetic barrier for the adi ...

AMER CHEMICAL SOC2022

Adsorption of organic matter on titanium surfaces with nano- and micro-scale roughness studied with the electrochemical quartz crystal microbalance dissipation technique

Stefano Mischler, Anna Neus Igual Muñoz

Adsorption of calf serum organic matter from a phosphate-buffered solution was studied using the electrochemical quartz crystal microbalance with additional dissipation measurements. Two types of crystal surfaces were used: one rough with micrometer-range ...

AIP Publishing2021

Infrared Activities of Adsorbed Species on Metal Surfaces: The Puzzle of Adsorbed Methyl (CH3)

Rainer Beck, Harmina Vejayan

Reflection–absorption infrared spectroscopy (RAIRS) is widely used to identify molecular adsorbates on metals during surface chemical reactions, but the interpretation of RAIRS data can be difficult with experiment alone. Here, we reveal from first-princip ...

2021

Small Obstacle in a Large Polar Flock

Ignacio Pagonabarraga Mora

We show that arbitrarily large polar flocks are susceptible to the presence of a single small obstacle. In a wide region of parameter space, the obstacle triggers counterpropagating dense bands leading to reversals of the flow. In very large systems, these ...

AMER PHYSICAL SOC2022

Review-Origin and Promotional Effects of Plasmonics in Photocatalysis

Olivier Martin, Madasamy Thangamuthu

Plasmonic effects including near-field coupling, light scattering, guided mode through surface plasmon polaritons (SPPs), Forster resonant energy transfer (FRET), and thermoplasmonics are extensively used for harnessing inexhaustible solar energy for photo ...

ELECTROCHEMICAL SOC INC2022

Molecular simulations of interfacial systems: challenges, applications and future perspectives

Athanasios Nenes, Satoshi Takahama, Mária Lbadaoui-Darvas

We present a comprehensive review of methods and applications of molecular simulations of interfacial systems. We give a detailed overview of the main techniques and major challenges in the following aspects of solid and fluid surfaces: adsorption at solid ...

TAYLOR & FRANCIS LTD2023

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

Berend Smit, Kevin Maik Jablonka, Christopher Patrick Ireland

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

Toward smart carbon capture with machine learning

Berend Smit, Seyedmohamad Moosavi

Machine learning (ML) is emerging as a powerful approach that has recently shown potential to affect various frontiers of carbon capture, a key interim technology to assist in the mitigation of climate change. In this perspective, we reveal how ML implemen ...

ELSEVIER2021

Adsorption Behavior of the Coenzyme NADH at the Carbon/ Electrolyte Interface Determined by Neutron Reflectometry

Mary Hannah Wood

The adsorption behavior of beta-nicotinamide adenine dinucleotide (NADH) at the carbon/electrolyte interface has been studied using a combination of neutron reflectometry (NR) and solution depletion isotherms. Coupling the NR technique with an electrochemi ...

2022

Dissociative Sticking Probability of Methane on Pt(110)-(2×1)

Rainer Beck, Ana Gutiérrez González

In this work, we revisit the dissociative sticking of methane on Pt(110)-(2×1) using quasi-classical trajectory (QCT) calculations and supersonic molecular beam (SMB) experiments. Experimentally, we apply the King and Wells method and the reflection absorp ...

2021

Interactions of Tris with rutile surfaces and consequences for in vitro bioactivity testing

Paul Bowen, Ulrich Aschauer

Tris(hydroxymethyl)aminomethane (Tris) has been used as the buffer in bioactivity testing for over two decades and has become a standard choice for the scientific community. While it is believed to be non-interacting, the extent of its interactions with ti ...

Elsevier2021

Simulating Microswimmers Under Confinement With Dissipative Particle (Hydro) Dynamics

Ignacio Pagonabarraga Mora

In this work we study microwimmers, whether colloids or polymers, embedded in bulk or in confinement. We explicitly consider hydrodynamic interactions and simulate the swimmers via an implementation inspired by the squirmer model. Concerning the surroundin ...

FRONTIERS MEDIA SA2022

Atom-surface van der Waals potentials of topological insulators and semimetals from scattering measurements

Davide Campi

The phenomenology of resonant scattering has been known since the earliest experiments upon scattering of atomic beams from surfaces and is a means of obtaining experimental information about the fundamentals of weak adsorption systems in the van der Waals ...

2021

Strontium Substituted Tricalcium Phosphate Bone Cement: Short and Long-Term Time-Resolved Studies and In Vitro Properties

Marta Di Fabrizio

Due to a significant influence of strontium (Sr) on bone regeneration, Sr substituted beta-tricalcium phosphate (Sr-TCP) cement is prepared and investigated by short- and long-term time-resolved techniques. For short-term investigations, energy-dispersive ...

WILEY2022

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

Characterization of metal organic frameworks of interest for gas adsorption/separation applications

Mehrdad Asgari

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

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

Linking Isotope Exchange with Fe(II)-Catalyzed Dissolution of Iron(hydr)oxides in the Presence of the Bacterial Siderophore Desferrioxamine-B

Janet Gordon Hering

Dissolution of Fe(III) phases is a key process in making iron available to biota and in the mobilization of associated trace elements. Recently, we have demonstrated that submicromolar concentrations of Fe(II) significantly accelerate rates of ligand-contr ...

AMER CHEMICAL SOC2020

Realistic Modelling of Dynamics at Nanostructured Interfaces Relevant to Heterogeneous Catalysis

Kevin Rossi

The focus of this short review is directed towards investigations of the dynamics of nanostructured metallic heterogeneous catalysts and the evolution of interfaces during reaction-namely, the metal-gas, metal-liquid, and metal-support interfaces. Indeed, ...

MDPI2022