First principles high throughput screening of oxynitrides for water-splitting photocatalysts

By Yabi Wu, P. Lazic, Geoffroy Hautier, Kristin A. Persson, Gerbrand Ceder. 2013

252 citations recorded by the source corpus.

In this paper, we present a first principles high throughput screening system to search for new water-splitting photocatalysts. We use the approach to screen through nitrides and oxynitrides. Most of the known photocatalytic materials in the screened chemical space are reproduced. In addition, sixteen new materials are suggested by the screening approach as promising photocatalysts, including three binary nitrides, two ternary oxynitrides and eleven quaternary oxynitrides.

Subfields: Inorganic Chemistry, Materials Chemistry, Renewable Energy, Sustainability and the Environment

View Paper: https://www.semanticscholar.org/paper/de81ec424554cc754fd9b3343a2dd22d496b0159

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

In Inorganic Chemistry

1. Wei Li
2. Iurii Timrov
3. Ryan Jacobs
4. Dane Morgan

In Materials Chemistry

1. Ryan Jacobs
2. Dane Morgan
3. Wei Li
4. Iurii Timrov

In Renewable Energy, Sustainability and the Environment

1. Ryan Jacobs
2. Dane Morgan
3. Wei Li

Citations in the corpus

• Predicting the thermodynamic stability of perovskite oxides using machine learning models (2018, methodology): “[7, 27] In the work of Wu, et al.[7] the DFT error bar value from convex hull analysis was obtained by examining the DFT-calculated Ehull values of compounds contained in the ICSD, which have all been experimentally synthesized.”
• Extensive Benchmarking of DFT+U Calculations for Predicting Band Gaps (2021, background): “This is important for high-throughput studies that require efficient and reliable estimates of the band gaps at moderate computational cost for various technologically relevant materials such as photocatalysts [98,99], solar cells [100,101], and transparent conductors [102].”
• Titanium Dioxide: From Engineering to Applications (2019, background): “In the case of N-doped TiO2 nanomaterials, some researchers believe that only the substitution of O2− by N3− with high dopant concentrations can elevate the valence band edge, bringing about the desired band gap narrowing [48,49].”