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

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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 ...

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 ...

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 ...

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 ...

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. ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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. ...

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 ...

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 ...

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 ...

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 ...

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 ...

Like many other countries, Switzerland offers various incentives to promote residential solar PV, but not all households have equal access to them. Using a microsimulation approach based on merged data from the Swiss Household Budget Survey and Household E ...

In this work, we provide a mechanistic understanding of the degradation of perovskite solar cells in operation by focusing on methylammonium lead triiodide (CH3NH3PbI3 or MAPbI3) and tracking the evolution of electronic defects via photo-induced current tr ...

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

Chattez avec Graph Search

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

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

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

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

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

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

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

Network time series forecasting in photovoltaics power production

Molecular hypergraph neural networks

Harnessing modular approaches in the study of crystalline sorbents

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

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

Modelling the metabolism of the polyphosphate-accumulating organism Candidatus Accumulibacter

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

CO2 Capture and Management Strategies for Decarbonizing Secondary Aluminium Production

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

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

Fungal community composition predicts forest carbon storage at a continental scale

Distributional justice, effectiveness, and costs of current and alternative solar PV incentive schemes in Switzerland

Tracking deep-level defects in degrading perovskite solar cells with a multifactorial approach