Methods for describing the reactivity of transition metal nanoparticles
I.S. Zamulin, A.A. Gilubnichiy, I.V. Chepkasov, V.S. Baidyshev
Katanov Khakass State University
Abstract: Using modern calculations from first principles, in this work we systematically studied the adsorption of atomic oxygen on the surface of nanoparticles of fcc metals Ag, Cu, Pd consisting of 79 atoms. Two models were considered to describe the reactivity of transition metals based on the d-band center of surface atoms, as well as on the basis of the generalized coordination number. Both methods for predicting the adsorption energy of oxygen atoms at different sites have shown good results, however, the method based on the generalized coordination number is computationally simpler, since this method requires information only about the structure of the particle, while the d-band center model requires electronic structure calculations. The obtained values of the oxygen adsorption energy and d-band center correspond to the known literature data. The most favorable positions for the adsorption of an oxygen atom are on the (100) plane and are hollow consisting of 4 atoms and do not depend on the type of metal under consideration. The highest adsorption energy of the oxygen atom was observed in the case of copper nanoparticles.
Keywords: transition metals, nanoparticles, generalized coordination number, adsorption, electron density functional theory
- Ivan S. Zamulin – Ph. D., Docent, Department of Software and Computer Engineering, Katanov Khakass State University
- Artem A. Gilubnichiy – assistant of professor, Department of Software and Computer Engineering, Katanov Khakass State University
- Ilya V. Chepkasov – Ph. D., Docent, Department of Software and Computer Engineering, Katanov Khakass State University
- Viktor S. Baidyshev – Ph. D., Docent, Department of Software and Computer Engineering, Katanov Khakass State University
Zamulin, I.S. Methods for describing the reactivity of transition metal nanoparticles / I.S. Zamulin, A.A. Gilubnichiy, I.V. Chepkasov, V.S. Baidyshev // Physical and chemical aspects of the study of clusters, nanostructures and nanomaterials. — 2022. — I. 14. — P. 292-297. DOI: 10.26456/pcascnn/2022.14.292. (In Russian).
Full article (in Russian): download PDF file
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