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.
In this highlight we briefly review several of our recent theoretical studies focused on how the interplay between the chemical and the van der Waals interactions determines the bonding mechanism of several chemically functionalized π-conjugated organic molecules on non-magnetic and magnetic surfaces. In particular, we focus on the issue how to tailor the strength of the interaction between such π-conjugated organic molecules with a substrate of choice such that the nature of the molecular bonding has the specific features of the physisorption or chemisorption processes. Furthermore, we show how the precise control of these binding mechanisms allows us to design specific electronic and magnetic properties of hybrid organic-metallic interfaces.
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