Xsorb: a software for identifying the most stable adsorption configuration and energy of a molecule on a crystal surface

TL;DR

Xsorb is a user-friendly Python tool that automates the identification and optimization of the most stable molecular adsorption configurations on crystal surfaces, facilitating surface chemistry studies for non-experts.

Contribution

The paper introduces Xsorb, a novel, accessible software that simplifies the process of finding stable adsorption geometries using automated configuration generation and optimization.

Findings

Successfully identified stable adsorption configurations of 1-hexene on iron surface.

Demonstrated ease of use for non-experts in surface adsorption studies.

Provided accurate adsorption energies and geometries.

Abstract

Molecular adsorption is the first important step of many surface-mediated chemical processes, from catalysis to tribology. This phenomenon is controlled by physical/chemical interactions, which can be accurately described by first principles calculations. In recent years, several computational tools have been developed to study molecular adsorption based on high throughput/automatized approaches. However, these tools can sometimes be over-sophisticated for non-expert users. In this work, we present Xsorb, a Python-based code that automatically generates adsorption configurations, guides the user in the identification the most relevant ones, which are then fully optimized. The code relies on well-established Python libraries, and on an open source package for density functional theory calculations. We show the program capabilities through an example consisting of a hydrocarbon molecule, 1-hexene, adsorbed over the (110) surface of iron. The presented computational tool will help users, even non-expert, to easily identify the most stable adsorption configuration of complex molecules on substrates and obtain accurate adsorption geometries and energies.