Event Title

Band gap and edge engineering of perovskite niobate and tantalate photocatalysts

Research Mentor(s)

Robert Berger

Description

The search for alternatives to fossil fuels is becoming increasingly important. A known alternative is hydrogen gas, which can be obtained via the splitting of water. However, methods for efficiently achieving this are still in development. One method is through the use of a photocatalyst, some compound that is capable of absorbing energy from sunlight and using it to split water. Known photocatalysts include the oxide perovskite AgNbO3. Using Density Functional Theory (DFT), a quantum mechanical computation method, this poster will look at AgNbO3, NaNbO3, AgTaO3, and NaTaO3, all of which display an unusual number of different phases. We will attempt to explain trends and differences in the behavior of these 4 compounds in different phases and when applying experimentally achievable amounts of strain. In doing so, we hope to provide experimentalists with a better idea of potentially useful photocatalysts, as well as expound upon previously known behaviors.

Document Type

Event

Start Date

16-5-2018 9:00 AM

End Date

16-5-2018 12:00 PM

Location

Chemistry

Rights

Copying of this document in whole or in part is allowable only for scholarly purposes. It is understood, however, that any copying or publication of this document for commercial purposes, or for financial gain, shall not be allowed without the author’s written permission.

Language

English

Format

application/pdf

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May 16th, 9:00 AM May 16th, 12:00 PM

Band gap and edge engineering of perovskite niobate and tantalate photocatalysts

Chemistry

The search for alternatives to fossil fuels is becoming increasingly important. A known alternative is hydrogen gas, which can be obtained via the splitting of water. However, methods for efficiently achieving this are still in development. One method is through the use of a photocatalyst, some compound that is capable of absorbing energy from sunlight and using it to split water. Known photocatalysts include the oxide perovskite AgNbO3. Using Density Functional Theory (DFT), a quantum mechanical computation method, this poster will look at AgNbO3, NaNbO3, AgTaO3, and NaTaO3, all of which display an unusual number of different phases. We will attempt to explain trends and differences in the behavior of these 4 compounds in different phases and when applying experimentally achievable amounts of strain. In doing so, we hope to provide experimentalists with a better idea of potentially useful photocatalysts, as well as expound upon previously known behaviors.