ALC_EQCM: Automated stoichiometric resolution in electrochemistry through Density Functional Theory aided, Electrochemical Quartz Crystal Microbalance

Abstract

ALC_EQCM is a software for post-processing Electrochemical Quartz Crystal Microbalance (EQCM) data. The implemented functionalities allow qualitative and quantitative characterization of the EQCM response, which is used to derive information of stoichiometric changes during electrochemical reactions and automatically generate atomistic models compatible with EQCM data. Through extra user-defined directives, ALC_EQCM also provides input files to execute Density Functional Theory simulations of the generated models on high-performance computing facilities. The possibility of linking EQCM data with simulation capabilities offers a novel strategy to explore configurations only compatible with experiments and support the research of complex reactions in electro-active materials.