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arXiv · 2304.14353

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

Enrico Pedretti·Paolo Restuccia·M. Clelia Righi
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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.

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Enrico Pedretti, Paolo Restuccia, M. Clelia Righi. 2023-04-27. Xsorb: a software for identifying the most stable adsorption configuration and energy of a molecule on a crystal surface. https://doi.org/10.1016/j.cpc.2023.108827

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