# Water Adsorption Properties of Boron Carbonitride Monolayers: Effects of Substitution Patterns and Alumina Support

## TL;DR

This paper studies how boron carbonitride monolayers interact with water, showing stronger interactions than pure materials and how alumina support affects these interactions.

## Contribution

The study introduces new theoretical insights into water adsorption on BCN systems and their behavior on alumina support.

## Key findings

- BCN systems show stronger water interactions compared to pristine graphene and h-BN.
- Alumina support alters the properties of BCN monolayers, affecting water adsorption.
- Theoretical calculations reveal tunable features of BCN for potential coating applications.

## Abstract

Graphene and monolayered h-BN materials are promising
2D systems
whose properties are appealing for diverse applications, including
their use as coatings. Most interestingly, they have the same structure
and can be combined in almost infinite ways, giving rise to intermediate
systems, known as boron carbonitrides (BCN), with tunable or even
enhanced features with respect to the pristine materials. In this
work, we study through theoretical quantum-mechanical (DFT) calculations
how different BCN systems interact with the H2O molecule,
which results in a stronger interaction in comparison to the pristine
cases. We also consider the support of single-layer BCN on top of
the (0001) α-Al2O3 surface. The formation
of the heterostructure determines changes to the on-top 2D systems
that are expected to modify the interaction with water.