All-electron scalar relativistic calculation of the adsorption of NCO species onto small copper clusters

Kuang, Xiangjun; Wang, X.-Q.; Liu, G.-B.

doi:10.1007/bf03245906

Cited by 2 publications

(1 citation statement)

References 26 publications

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“…For this reason, first-principle studies employing density functional theory (DFT) [66,67] have been conducted in order to understand the interactions between the isocyanates and the catalytic surfaces. Among the considered metals, there is copper [68][69][70], silver [71], palladium [72], aluminum oxide [73], gold [74]. In all these cases, strong chemisorption between the isocyanate species and the substrate was found, with the formation of a bond involving the N atom.…”

Section: Ab Initio Studiesmentioning

confidence: 99%

Current State and Perspectives of Simulation and Modeling of Aliphatic Isocyanates and Polyisocyanates

et al. 2022

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Aliphatic isocyanates and polyisocyanates are central molecules in the fabrication of polyurethanes, coatings, and adhesives and, due to their excellent mechanical and stability properties, are continuously investigated in advanced applications; however, despite the growing interest in isocyanate-based systems, atomistic simulations on them have been limited by the lack of accurate parametrizations for these molecular species. In this review, we will first provide an overview of current research on isocyanate systems to highlight their most promising applications, especially in fields far from their typical usage, and to justify the need for further modeling works. Next, we will discuss the state of their modeling, from first-principle studies to atomistic molecular dynamics simulations and coarse-grained approaches, highlighting the recent advances in atomistic modeling. Finally, the most promising lines of research in the modeling of isocyanates are discussed in light of the possibilities opened by novel approaches, such as machine learning.

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