Supported nanoclusters: Preadsorbates tuning catalytic activity

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Publications associées (32)

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Single lanthanide atoms and molecules are promising candidates for atomic data storage and quantum logic due to the long lifetime of their magnetic quantum states. Accessing and controlling these states through electrical transport requires precise knowled ...

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Tetrel Lewis acids are a prospective alternative to commonly employed neutral boranes in frustrated Lewis pair (FLP) chemistry. While cationic tetrylium Lewis acids, being isolobal and iso(valence)electronic, are a natural replacement to boranes, neutral t ...

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

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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 ...

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The conversion of intermittent renewable energy resources in the form of chemical bond, such as hydrogen production from electrochemical water splitting, is a promising way to satisfy the future global energy demand and address the environmental issues. Th ...

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The design and synthesis of nanostructured hydrogen oxidation reaction electrocatalysts for hydroxide exchange membrane fuel cells

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Non-covalent interactions are ubiquitous in nature. The diversity and functionality of these interactions are employed by nature as a universal tool for building the molecular mechanism of life. Although weak, these interactions play a key role in both for ...

EPFL2021

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

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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 ...

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Photoelectrochemical water splitting is a promising source of clean, renewable fuel in the form of hydrogen. Despite extensive research endeavors, the widespread adoption of this technology is impeded due to suboptimal catalysts for the oxygen evolution re ...

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The pursuit of an increasingly accurate description of intermolecular interactions within the framework of Kohn-Sham density functional theory (KS-DFT) has motivated the construction of numerous benchmark databases over the past two decades. By far, the la ...

AMER CHEMICAL SOC2020

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 ...

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Deterministic and Statistical Approaches to Quantum Chemistry

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The field of quantum chemistry has recently undergone a series of paradigm shifts, including a boom in machine learning applications that target the electronic structure problem. Along with these technological innovations, the community continues to identi ...

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Understanding How Ligand Functionalization Influences CO2 and N-2 Adsorption in a Sodalite Metal-Organic Framework

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In this work, a detailed study is conducted to understand how ligand substitution influences the CO, and N-2 adsorption properties of two highly crystalline sodalite metal-organic frameworks (MOFs) known as Cu-BTT (BTT-3 = 1,3,5-benzenetristetrazolate) and ...

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