Catalysis #RSCCat reposted this
We caught up with one of our authors, Federico Calle-Vallejo, from IKERBASQUE and Universidad del País Vasco/Euskal Herriko Unibertsitatea, to discuss their manuscript “Gas-Phase Errors in Computational Electrocatalysis: A Review”, published with #EESCatalysis. ✍ Density functional theory (DFT) is massively used in catalysis and has provided great insight for more than two decades. However, a number of researchers may be unaware of its inaccuracies, which affect the predictive power of DFT-based models. Federico and the team’s work shows how to detect and correct the errors present in the DFT description of molecules and how those errors are detrimental in forming strong conclusions from catalysis models. It is great to see researchers acknowledging the errors directly to actively improve the performance! 🖥 Federico explains that more molecules ought to be studied so that systematic errors in families of compounds are found and the impact of those errors in computational models of many more catalytic reactions should be determined. Federico’s next priority is to focus on detecting and correcting the errors in complex organic models involved in biomass valorization reactions. Those molecules are large, have numerous functional groups and are not necessarily in the gas phase. I can already see how impactful this would be on the field! 🌳 We also asked Federico about the publication process with #EESCatalysis: “It was positive, as we got constructive referee reports and the whole process from submission to final publication took a reasonable amount of time. It was interesting for me to see that Energy & Environmental Science now has a sister journal focused on catalysis.” 😃 I would like to thank Federico for the positive comments about publishing with the journal, as well as insightful information regarding the paper! I’m sure the errors in DFT is an important topic which impacts consideration across a wide range of applications! To read the paper, please follow the link here: https://lnkd.in/eyMK3GHh