Publications associées à Atom Vacancies on a Carbon Nanotube: To What Extent Can We Simulate their Effects?

Industrial European regions at risk within the Fit for 55: How far implementing CBAM can mitigate?

The transition to a low-carbon economy can create new job opportunities but may cause job displacement in some sectors that heavily rely on fossil fuels. In order to gain a balanced appraisal in understanding the broader consequences of climate policies, t ...

2025

Tailoring nanocatalysts and reaction interfaces for water- and CO2-electrolysis

Thi Ha My Pham

Renewable energy sources offer a promising solution for mitigating sustainability and CO2 emissions-related issues due to their vast energy generation capacity. They enable hydrogen production via water electrolysis, as well as carbon capture and utilizati ...

EPFL2024

Continuous Supercritical Water Impregnation Method for the Preparation of Metal Oxide on Activated Carbon Composite Materials

Christian Ludwig

Metal oxide (MexOy) nanomaterials are used as catalysts and/or sorbents in processes taking place in supercritical water (scH2O), which is the “green” solvent needed to obtain energy-relevant products. Their properties are significantly influenced by the s ...

2024

Efficient and insightful descriptors for representing molecular and material space

Alexander Jan Goscinski

Data-driven approaches have been applied to reduce the cost of accurate computational studies on materials, by using only a small number of expensive reference electronic structure calculations for a representative subset of the materials space, and using ...

EPFL2024

Decarbonizing the fertilizers sector: an alternative pathway for urea and nitric acid production

François Maréchal, Daniel Alexander Florez Orrego, Meire Ellen Gorete Ribeiro Domingos

In order to alleviate the environmental impact that nitrogen fertilizers production is responsible for, several efforts have been addressed to incentivize the partial or total decarbonization of the supply chains of ammonia and its derivatives. The decarbo ...

2024

Nanolithography of the nanocorral structure of chemisorbed oxygen atoms on the graphitic lattice

Kumar Varoon Agrawal, Shaoxian Li

Controlled atomic patterning is an attractive tool to fine tune properties of graphitic lattice. Several O-functionalized derivatives of graphitic lattice have been widely studied, e.g., graphene oxide, reduced graphene oxide, and functionalized carbon nan ...

Pergamon-Elsevier Science Ltd2024

Understanding the role of surface oxygen-containing functional groups on carbon-supported cobalt catalysts for the oxygen evolution reaction

Thi Ha My Pham, Andreas Züttel, Youngdon Ko, Kangning Zhao, Liping Zhong, Manhui Wei

Supported Co-based catalysts exhibit promising catalytic activities in the oxygen evolution reaction (OER) during alkaline water electrolysis. Surface functionalization of the support modulates the dispersion of the catalysts and their interaction with the ...

Royal Society of Chemistry2023

Synthesis of metal oxide-overcoated carbon materials by liquid phase ALD and their applications in catalysis

Farzaneh Talebkeikhah

Coating nano particles and other substrates for efficiency enhancement, protection and obtaining new atomic structures is a widespread research topic in catalysis and material synthesis. Thus far, different approaches of coating, ranging from simplest to s ...

EPFL2023

Modeling and characterization of the nucleation and growth of carbon nanostructures in physical synthesis

Kevin Rossi

Carbon nanostructures formed through physical synthesis come in a variety of sizes and shapes. With the end goal of rationalizing synthetic pathways of carbon nanostructures as a function of tunable parameters in the synthesis, we investigate how the initi ...

ELSEVIER2023

Molecular simulation on two-dimensional nanoporous material for energy-efficient separation

Mohammad Tohidivahdat

The energy-consumption by the chemical and petrochemical industry in the European Union (EU) accounts for about quarter of its energy footprint. Approximately half of this energy goes toward chemical separation, currently dominated by thermally-driven pro ...

EPFL2023

Carbon budgets at the component scale and their impacts on design choices: the façade as a case study

Marilyne Andersen, Thomas Bernard Paul Jusselme, Nazanin Rezaei Oghazi

In accordance with the Paris agreement, the Swiss Climate Strategy (SCS) defines the net-zero target to be reached before 2050, which demands for a thoughtful carbon budget allocation between the different contributors. Ongoing normalization tasks are curr ...

2023

Advancing Computational Chemistry with Stochastic and Artificial Intelligence Approaches

Justin Villard

Computational chemistry aims to simulate reactions and molecular properties at the atomic scale, advancing the design of novel compounds and materials with economic, environmental, and societal implications. However, the field relies on approximate quantum ...

EPFL2023

Design of New Low-Carbon Floor Systems by Reusing Cut Cast-in-Place Concrete Pieces

Numa Joy Bertola, Célia Marine Küpfer, Corentin Jean Dominique Fivet

As floors typically account for the largest share of a building embodied carbon footprint, new strategies to build low-carbon floors must be developed and implemented. Among these strategies, the reuse of existing components is a promising circular approac ...

Novus Press2023

Mechanistic study on the evolution of vacancies in graphene by oxidation by scanning tunneling microscopy

Shaoxian Li

Nanostructured graphitic materials, including graphene hosting Å to nanometer-sized pores, have attracted attention for various applications such as separations, sensors, and energy storage. Graphene with Å-scale pores is a promising next-generation materi ...

EPFL2023

Machine-learning the electronic density of states: electronic properties without quantum mechanics

Chiheb Ben Mahmoud

The electronic density of states (DOS) quantifies the distribution of the energy levels that can be occupied by electrons in a quasiparticle picture and is central to modern electronic structure theory. It also underpins the computation and interpretation ...

EPFL2023

River ecosystem metabolism and carbon biogeochemistry in a changing world

Enrico Bertuzzo, Tom Ian Battin, Luis Gómez Gener

River networks represent the largest biogeochemical nexus between the continents, ocean and atmosphere. Our current understanding of the role of rivers in the global carbon cycle remains limited, which makes it difficult to predict how global change may al ...

NATURE PORTFOLIO2023

A recipe for cracking the quantum scaling limit with machine learned electron densities

Mario Geiger

A long-standing goal of science is to accurately simulate large molecular systems using quantum mechanics. The poor scaling of current quantum chemistry algorithms on classical computers, however, imposes an effective limit of about a few dozen atoms on tr ...

IOP Publishing Ltd2023

The carbon intensity of integrated photovoltaics

Christophe Ballif, Nicolas Würsch, Alessandro Francesco Aldo Virtuani, Alejandro Borja Block

To assess the meaningfulness of installing solar photovoltaics in buildings and infrastructures, we consider a carbon intensity (CI) balance perspective and assess whether installing PV at different orientations acts as a net CO2 sink or source, when compa ...

2023

Towards high-throughput many-body perturbation theory: efficient algorithms and automated workflows

Giovanni Pizzi, Antimo Marrazzo, Miki Bonacci, Junfeng Qiao, Andrea Ferretti

The automation of ab initio simulations is essential in view of performing high-throughput (HT) computational screenings oriented to the discovery of novel materials with desired physical properties. In this work, we propose algorithms and implementations ...

NATURE PORTFOLIO2023

Decision support for the design of integrated biorefineries

Julia Granacher

A shift from fossil-based energy and products to more sustainable alternatives is essential to reduce greenhouse gas emissions and associated climate change impacts. Biomass represents a promising alternative for providing fuels and carbon-based products w ...

EPFL2023