NO adsorption on Ni4M (M = Ni, Mo, Sc, and Y) nanoclusters: a DFT study
Source abstract
Abstract
Density functional theory (DFT) calculations were used to investigate the adsorption of the NO molecule onto metallic Ni4M clusters (M = Ni, Mo, Sc, and Y). The goal of this study is to see if these clusters can activate NO molecules. The DFT computations are carried out using the B3PW91 functional and the LANL2DZ basis set for metal atoms, and the 6–311 + G* basis set for N and O atoms. According to molecular dynamic simulations, all of the Ni4M nanoclusters are stable at T = 300 K. Unlike Ni4Mo, the incorporation of Sc and Y impurities into Ni5 cluster is a thermodynamically favorable process. The results show that NO adsorption via its nitrogen is more energetically preferable to that via its oxygen atom. Furthermore, the adsorption of NO molecule on the Ni4Mo cluster is stronger than that on other clusters. In all of the complexes examined, NO binding causes a substantial redshift in the N‒O harmonic stretching frequency. Natural bond orbital analysis indicates that NO binding is followed by a significant charge transfer from the cluster to the NO molecule, which accounts for N‒O bond lengthening and redshifting. The nature of the interaction between the NO molecule and the Ni4M clusters is investigated, and it is concluded that the interaction is more than just charge transfer, with significant contributions from inductive and electrostatic interactions. Graphical abstract
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Research context
OpenAlex topics: Catalytic Processes in Materials Science · Nanocluster Synthesis and Applications · Advanced Chemical Physics Studies
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