Laletinaa Mikhail I. Mamatkulovb Vasily V. Kaichevb a , Elena A. Shor*a , Ilya V. <...> Bukhtiyarovb Institute of Chemistry and Chemical Technology SB RAS FRC “Krasnoyarsk Science Center SB RAS” 50/24 Akademgorodok, Krasnoyarsk, 660036, Russia b Received 27.07.2016, received in revised form 14.10.2016, accepted 09.12.2016 The methanol dehydrogenation through the initial breaking of the O-H bond at Pt79 nanoparticle was studied with the DFT method. <...> The most stable complexes were found for COНх nanocluster Pt79 (x = 1-4) species adsorbed at low-coordinated atoms of The absolute adsorption energies of COНх , whereas no preference for adsorption at corners and edges for Н atoms was found. species at corner and edge sites of platinum nanocluster increased by 0.2–0.7 eV in comparison with high-coordinated sites of the regular Pt(111) surface. <...> The stabilization effect of adsorption at the nanoparticle decreases from corners to edges and then to the center of (111) facet. <...> According to the reaction energy profi le, the thermal effect of the formation of CH3 O at the nanocluster becomes close to zero, in contrast to the endothermic effect (0.5 eV) on the regular Pt(111) surface. <...> The exothermic effects for other reaction stages at the platinum nanocluster, excluding CO desorption, increase by ~0.2-0.5 eV. <...> Theoretical Study of the Methanol Dehydrogenation on Platinum Nanocluster Теоретическое исследование дегидрирования метанола на нанокластере платины С.С. Лалетинаа И.В. <...> Академика Лаврентьева, 5 Методом функционала плотности изучена реакция дегидрирования метанола по механизму разрыва O-H-связи на нанокластере платины Pt79 поверхностью Pt(111). <...> Найдено, что наиболее устойчивые комплексы образуются при адсорбции COНх <...>