Machine learning aided design of perovskite oxide materials for photocatalytic water splitting

The synthesis, characterisation and photocatalytic water splitting activity of blue tungsten oxide materials prepared from W(vi) and W(iv) precursors is reported.

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Efficient and stable charge transfer channels for photocatalytic water splitting activity of CdS without sacrificial agents

Journal of Materials Chemistry A ◽

10.1039/d0ta06177h ◽

2020 ◽

Vol 8 (40) ◽

pp. 20963-20969 ◽

Cited By ~ 5

Author(s):

Wei Chen ◽

Guo-Bo Huang ◽

Hao Song ◽

Jian Zhang

Keyword(s):

Charge Transfer ◽

Water Splitting ◽

Photocatalytic Water Splitting ◽

Transfer Channel ◽

Efficient Charge ◽

Transfer Channels

An efficient charge transfer channel for improving the photocatalytic water splitting activity and durability of CdS without sacrificial agents.

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Towards a Design of Active Oxygen Evolution Catalysts: Insights from Automated Density Functional Theory Calculations and Machine Learning

10.26434/chemrxiv.7926869 ◽

2019 ◽

Author(s):

Seoin Back ◽

Kevin Tran ◽

Zachary Ulissi

Keyword(s):

Machine Learning ◽

Oxygen Evolution ◽

Active Sites ◽

Density Functional ◽

Chemical Space ◽

Density Functional Theory Calculations ◽

Catalyst Design ◽

Transition Metal Catalysts ◽

Oxide Materials ◽

Design Strategies

<div> <div> <div> <div><p>Developing active and stable oxygen evolution catalysts is a key to enabling various future energy technologies and the state-of-the-art catalyst is Ir-containing oxide materials. Understanding oxygen chemistry on oxide materials is significantly more complicated than studying transition metal catalysts for two reasons: the most stable surface coverage under reaction conditions is extremely important but difficult to understand without many detailed calculations, and there are many possible active sites and configurations on O* or OH* covered surfaces. We have developed an automated and high-throughput approach to solve this problem and predict OER overpotentials for arbitrary oxide surfaces. We demonstrate this for a number of previously-unstudied IrO2 and IrO3 polymorphs and their facets. We discovered that low index surfaces of IrO2 other than rutile (110) are more active than the most stable rutile (110), and we identified promising active sites of IrO2 and IrO3 that outperform rutile (110) by 0.2 V in theoretical overpotential. Based on findings from DFT calculations, we pro- vide catalyst design strategies to improve catalytic activity of Ir based catalysts and demonstrate a machine learning model capable of predicting surface coverages and site activity. This work highlights the importance of investigating unexplored chemical space to design promising catalysts.<br></p></div></div></div></div><div><div><div> </div> </div> </div>

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External uniaxial compressive strain induced built-in electric field in bilayer two-dimensional As2S3 for photocatalytic water splitting: A first-principles study

Applied Surface Science ◽

10.1016/j.apsusc.2020.147701 ◽

2021 ◽

Vol 535 ◽

pp. 147701 ◽

Cited By ~ 1

Author(s):

Xuefei Liu ◽

Bing Lv ◽

Zhao Ding ◽

Zijiang Luo

Keyword(s):

Electric Field ◽

Water Splitting ◽

First Principles ◽

Compressive Strain ◽

Two Dimensional ◽

Photocatalytic Water Splitting ◽

First Principles Study

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Effects of intrinsic defects on the photocatalytic water-splitting activities of PtSe2

International Journal of Hydrogen Energy ◽

10.1016/j.ijhydene.2020.01.066 ◽

2020 ◽

Vol 45 (15) ◽

pp. 8549-8557 ◽

Cited By ~ 3

Author(s):

Xin Yong ◽

Jianqi Zhang ◽

Xiangchao Ma

Keyword(s):

Water Splitting ◽

Intrinsic Defects ◽

Photocatalytic Water Splitting

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Recent Achievements in Development of TiO2-Based Composite Photocatalytic Materials for Solar Driven Water Purification and Water Splitting

Materials ◽

10.3390/ma13061338 ◽

2020 ◽

Vol 13 (6) ◽

pp. 1338 ◽

Cited By ~ 7

Author(s):

Klara Perović ◽

Francis M. dela Rosa ◽

Marin Kovačić ◽

Hrvoje Kušić ◽

Urška Lavrenčič Štangar ◽

...

Keyword(s):

Water Treatment ◽

Transition Metal ◽

Photocatalytic Degradation ◽

Water Splitting ◽

Water Purification ◽

Degradation Mechanism ◽

Living Environment ◽

Solar Irradiation ◽

Metal Chalcogenides ◽

Photocatalytic Water Splitting

Clean water and the increased use of renewable energy are considered to be two of the main goals in the effort to achieve a sustainable living environment. The fulfillment of these goals may include the use of solar-driven photocatalytic processes that are found to be quite effective in water purification, as well as hydrogen generation. H2 production by water splitting and photocatalytic degradation of organic pollutants in water both rely on the formation of electron/hole (e−/h+) pairs at a semiconducting material upon its excitation by light with sufficient photon energy. Most of the photocatalytic studies involve the use of TiO2 and well-suited model compounds, either as sacrificial agents or pollutants. However, the wider application of this technology requires the harvesting of a broader spectrum of solar irradiation and the suppression of the recombination of photogenerated charge carriers. These limitations can be overcome by the use of different strategies, among which the focus is put on the creation of heterojunctions with another narrow bandgap semiconductor, which can provide high response in the visible light region. In this review paper, we report the most recent advances in the application of TiO2 based heterojunction (semiconductor-semiconductor) composites for photocatalytic water treatment and water splitting. This review article is subdivided into two major parts, namely Photocatalytic water treatment and Photocatalytic water splitting, to give a thorough examination of all achieved progress. The first part provides an overview on photocatalytic degradation mechanism principles, followed by the most recent applications for photocatalytic degradation and mineralization of contaminants of emerging concern (CEC), such as pharmaceuticals and pesticides with a critical insight into removal mechanism, while the second part focuses on fabrication of TiO2-based heterojunctions with carbon-based materials, transition metal oxides, transition metal chalcogenides, and multiple composites that were made of three or more semiconductor materials for photocatalytic water splitting.

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