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Hydrogen is considered a promising environmentally friendly energy carrier for replacing traditional fossil fuels. In this context, photoelectrochemical (PEC) cells effectively convert solar energy directly to H2 fuel by water…
We present a simulation of various active learning strategies for the discovery of polymer solar cell donor/acceptor pairs using data extracted from the literature spanning $\sim$20 years by a natural language processing pipeline. While…
Recently, hydrogen generation by water-splitting photocatalysts is attracting attention as a sustainable and clean energy resource. Photocatalytic hydrogen-generation systems are much simpler, cheaper, and easier to scale up than the…
Highly-efficient water splitting based on solar energy is one of the most attractive research focuses in the energy field. Searching for more candidate photocatalysts that can work under visible-light irradiation are highly demanded.…
Due to the energy supply pressure caused by non-renewable fuels as well as the environment-related issues, the efficient conversion of solar-chemical energy via photo-induced water splitting is one of the promising strategies to address the…
The solar water splitting process assisted by semiconductor photocatalysts attracts growing research interests worldwide for the production of hydrogen as a clean and sustainable energy carrier. Due to their optical and electrical…
We present materials informatics approach to search for superconducting hydrogen compounds, which is based on a genetic algorithm and a genetic programming. This method consists of four stages: (i) search for stable crystal structures of…
Sulfide-based photocatalysts (PC) are promising materials for efficiently producing hydrogen (H2). This chapter aims to provide a detailed survey of the recent advancements in sulfide-based photocatalysts and emphasize their enhanced…
Identifying materials that simultaneously straddle the water redox potentials and possess an intrinsic electric field is crucial for achieving high solar-to-hydrogen (STH) efficiency. Using state-of-the-art first-principles calculations,…
Metal sulfides are emerging as an important class of materials for photocatalytic applications, because of their high photo responsive nature in the wide visible light range. CdS in this class of materials, have a direct band gap of 2.4 eV,…
The photocatalytic splitting of water into molecular hydrogen and molecular oxygen with sunlight is the dream reaction for solar energy conversion. Since decades, transition-metal-oxide semiconductors and supramolecular organometallic…
Energy storage becomes crucial for energy systems with an increasing share of renewable energy sources. Artificial photosynthesis, in particular photovoltaic water splitting, provides both sustainable energy generation and energy storage in…
Solar water splitting provides a promising path for sustainable hydrogen production and solar energy storage. One of the greatest challenges towards large-scale utilization of this technology is reducing the hydrogen production cost. The…
Utilizing solar energy to meet space heating and domestic hot water demand is very efficient (in terms of environmental footprint as well as cost), but in order to ensure that user demand is entirely covered throughout the year needs to be…
Highly efficient, environmental friendly and renewable sources of energy are of great need today to combat with increasing energy demands and environmental pollution. In this work, we have investigated the novel 2D allotropes i.e.,…
The large-scale search for high-performing candidate 2D materials is limited to calculating a few simple descriptors, usually with first-principles density functional theory calculations. In this work, we alleviate this issue by extending…
Photoelectrochemical (PEC) water splitting offers an elegant approach for solar energy conversion into hydrogen fuel. Large-scale hydrogen production requires stable and efficient photoelectrodes and scalable PEC cells that are fitted for…
Silicon materials play a key role in many technologically relevant fields, ranging from the electronic to the photovoltaic industry. A systematic search for silicon allotropes was performed by employing a modified ab initio minima hopping…
Water is a life-giving source, fundamental to human existence, yet, over a billion people lack access to clean drinking water. Present techniques for water treatment such as piped, treated water rely on time and resource intensive…
Photosynthesis is nature's route to convert intermittent solar irradiation into storable energy, while its use for an industrial energy supply is impaired by low efficiency. Artificial photosynthesis provides a promising alternative for…