Publications associées à Ab Initio Simulations of Activated Processes : Application to CO₂ Reactions and a Photovoltaic Material

Publications associées (37)

Enhancing lifetime, forecasting, and economic benefits of photovoltaic technologies undergoing UV-induced degradation with optical filtering

Christophe Ballif, Antonin Faes, Christian Michael Wolff, Marion Solange Madeleine Dussouillez

Ultraviolet-induced degradation (UV-ID) of various PV cell types was analyzed under optical UV filters with different cutoff wavelengths. Cell types studied included interdigitated back contact (IBC), passivated emitter and rear totally diffused (PERT), an ...

2025

Low-Power Tunable Micro-Plasma Devices for Efficient and Scalable CO2 Conversion

Bartu Karakurt

CO2 conversion plays a vital role in addressing climate change by cutting greenhouse gas emissions and promoting a circular carbon economy. Rather than releasing carbon dioxide into the atmosphere, carbon dioxide recycling technologies allows transformatio ...

EPFL2025

Unraveling the Role of Electron-Withdrawing Molecules for Highly Efficient and Stable Perovskite Photovoltaics

Michael Graetzel, Shaik Mohammed Zakeeruddin, Likai Zheng, Mingyang Wei

Electron-withdrawing molecules (EWMs) have exhibited remarkable efficacy in boosting the performance of perovskite solar cells (PSCs). However, the underneath mechanisms governing their positive attributes remain inadequately understood. Herein, we conduct ...

Wiley-VCH Verlag GmbH2025

Time-Dependent Deformation of Sandstone due to Chemical Corrosion: An Investigation Using the Heterogeneous Grain-Based Phase-Field Method

Alexandra Roma Larisa Kushnir

Fractures are diverse geological features. Despite extensive research on their varied geometries and growth mechanisms, there has been relatively little focus on how acid-rock interactions, such as reactive transport and precipitation, influence crack grow ...

SPRINGER WIEN2025

Visualising ionic screening in perovskite solar cells: a bumpy ride along the J–V curve

Frank Nüesch

The J–V bump and hysteresis in perovskite solar cells are studied combining measurement and simulation, linking them to spatial collection efficiency changes from ionic charge accumulation, as visualised in external quantum efficiency (EQE) spectra. ...

Royal Society of Chemistry (RSC)2025

The Chemical Nature of the Oxide Directs the Stability and Reactivity of Copper|Oxide Interfaces in the Electrochemical CO2 Reduction Reaction

Raffaella Buonsanti, Petru Pasquale Albertini, Jari Leemans, Coline Marie Agathe Boulanger, Krishna Kumar

Understanding the impact of composition and interfaces between metals and oxides is a goal of interest for many chemical reactions. Herein, we propose a framework to map correlations between the electrochemical behavior of the oxide and the stability and r ...

American Chemical Society (ACS)2025

A systemic study for decarbonizing secondary aluminium production via waste heat recovery, carbon management and renewable energy integration

François Maréchal, Daniel Alexander Florez Orrego, Manuele Domenico Margni, Dareen Zuhir Omar Dardor

Secondary aluminium production relies on natural gas to transform both primary and recycled aluminium into semi-fabricated products, leading to significant atmospheric emissions, energy losses, and resource consumption. Despite the potential for waste heat ...

Elsevier2025

Network time series forecasting in photovoltaics power production

Jelena Simeunovic

Accurate forecasting of photovoltaic (PV) power production is crucial for the integration of more renewable energy sources into the power grid. PV power production is highly intermittent, due to the stochastic cloud behaviour and cloud dynamics. Previous w ...

EPFL2024

Hybrid Ag-mesh/Ta-doped TiO2 thin film configuration as a visible and near-infrared transparent electrode

Andreas Schueler, Jérémy Jacques Antonin Fleury, Krishna Manwani

This study focuses on the fabrication of a hybrid Ag-mesh/Ta-doped TiO2 (TTO) electrode that has a low sheet resistance and high transparency in the visible and near-infrared region, thereby holding significant commercialization potential. Here, ∼82 nm thi ...

2025

Molecular hypergraph neural networks

Philippe Schwaller, Junwu Chen

Graph neural networks (GNNs) have demonstrated promising performance across various chemistry-related tasks. However, conventional graphs only model the pairwise connectivity in molecules, failing to adequately represent higher order connections, such as m ...

Aip Publishing2024

Harnessing modular approaches in the study of crystalline sorbents

Balázs Álmos Novotny

Sorbent are the workhorses of most contemporary separation processes. Crystalline sorbents boast descript structures that facilitate in silico study. Their diversity is matched by their varied applications. At the forefront of their currently researched ap ...

EPFL2025

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

Role and Opportunities of Gas bearing supported Turbomachinery in small-scale SOFC-CHP systems

Victoria Xu Hong He

Fuel cells are considered one of the most efficient and environmental-friendly technologies available for converting chemical energy into electricity and heat, and considered a key technology to close the hydrogen cycle. In particular, combined heat and po ...

EPFL2025

Elimination of buried interfacial voids for efficient perovskite solar cells

Bin Ding, Xianfu Zhang

Establishing optimal interfacial contact is crucial for enhancing the efficiency of perovskite solar cells (PSCs). However, formation of voids at buried interface of perovskite films often hinders this critical objective. Our investigation reveals that the ...

Elsevier2024

Modelling the metabolism of the polyphosphate-accumulating organism Candidatus Accumulibacter

Pilar Natalia Rodilla Ramírez

Wastewater resulting from human activities must be treated to minimize the impact on the receiving ecosystems. One of such potential impacts in lakes and other water bodies is eutrophication, an excessive increase in their nitrogen and phosphorus content. ...

EPFL2025

Investigating Non-equilibrium Physics in Wide Bandgap Semiconductors and Quantum Materials via Ultrafast Spectroscopy

Hui-Yuan Chen

This thesis uses femtosecond laser spectroscopy in studying strong correlation in condensed matters that are pertinent to future technology: a wide bandgap perovskite and a quantum material, with the employment of ultrafast time-resolved spectroscopy in th ...

EPFL2024

CO2 Capture and Management Strategies for Decarbonizing Secondary Aluminium Production

François Maréchal, Daniel Alexander Florez Orrego, Meire Ellen Gorete Ribeiro Domingos, Dareen Zuhir Omar Dardor

The production of aluminium largely depends on the use of fossil fuels, resulting in the emission of significant amounts of greenhouse gases. As the aluminium industry is working towards decreasing its environmental burdens, the elimination of direct emiss ...

2024

Harnessing Porous Materials for Efficient Gas Capture: A Computational Exploration of Structure, Function, and Workflow Automation

Miriam Jasmin Pougin

Industrial chemistry heavily relies on traditional separation methods which are both energy-demanding and environmentally detrimental. This thesis addresses critical separation challenges, specifically carbon capture applications and the separation of ethy ...

EPFL2024

Deep learning-based recommendation system for metal-organic frameworks (MOFs)

Berend Smit, Kevin Maik Jablonka, Xiaoqi Zhang

This work presents a recommendation system for metal-organic frameworks (MOFs) inspired by online content platforms. By leveraging the unsupervised Doc2Vec model trained on document-structured intrinsic MOF characteristics, the model embeds MOFs into a hig ...

Royal Soc Chemistry2024

Fungal community composition predicts forest carbon storage at a continental scale

Nina Marion Aurélia Van Tiel

Forest soils harbor hyper-diverse microbial communities which fundamentally regulate carbon and nutrient cycling across the globe. Directly testing hypotheses on how microbiome diversity is linked to forest carbon storage has been difficult, due to a lack ...

Nature Portfolio2024