Evolutionary prediction and experimental identification of stable phases in Pd-Ni/γ-Al2O3 bimetallic catalysts
This work presents a combined theoretical and experimental study of the structural features of Pd-Ni bimetallic nanoclusters. A comprehensive exploration of the configurational space of Pd-Ni nanoclusters (13-56 atoms) across a wide range of compositions (Pd:Ni = 1:1 - 50:1) was performed using the...
| Published in: | Вестник Томского государственного университета. Химия № 40. С. 131-142 |
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| Other Authors: | , , , , , , , , |
| Format: | Article |
| Language: | English |
| Subjects: | |
| Online Access: | https://vital.lib.tsu.ru/vital/access/manager/Repository/koha:001273576 Перейти в каталог НБ ТГУ |
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| 024 | 7 | |a 10.17223/24135542/40/14 |2 doi | |
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| 040 | |a RU-ToGU |b rus |c RU-ToGU | ||
| 245 | 1 | 0 | |a Evolutionary prediction and experimental identification of stable phases in Pd-Ni/γ-Al2O3 bimetallic catalysts |c S. A. Gulevich, M. P. Shcherbakova-Sandu, E. P. Meshcheryakov [et al.] |
| 246 | 1 | 1 | |a Эволюционное прогнозирование и экспериментальная идентификация стабильных фаз в биметаллических катализаторах Pd-Ni/γ-Al2O3 |
| 336 | |a Текст | ||
| 337 | |a электронный | ||
| 504 | |a Библиогр.: 10 назв. | ||
| 520 | 3 | |a This work presents a combined theoretical and experimental study of the structural features of Pd-Ni bimetallic nanoclusters. A comprehensive exploration of the configurational space of Pd-Ni nanoclusters (13-56 atoms) across a wide range of compositions (Pd:Ni = 1:1 - 50:1) was performed using the evolutionary algorithm USPEX in conjunction with density functional theory (DFT) calculations. Our approach revealed thermodynamically stable and metastable intermetallic phases with a low-symmetry triclinic structure (space group P1), characterized by complex atomic ordering and a propensity for segregation. The predicted structures were used for a detailed interpretation of experimental X-ray diffraction (XRD) data, enabling the identification of the phase composition of synthesized Pd-Ni/γ-Al2O3 samples. We demonstrate that the phase equilibrium in the system non-linearly depends on the overall component ratio, encompassing both single-phase states (e.g., Ni-Pd13 at Pd:Ni = 1:1 and Ni-Pd33 at 10:1) and regions of phase coexistence (e.g., Ni-Pd50 and Ni-Pd33 at 5:1). These findings elucidate the atomistic origins of the synergistic interaction between Pd and Ni and provide a foundation for the rational digital design of highly efficient and selective bimetallic catalysts. | |
| 653 | |a биметаллические нанокластеры | ||
| 653 | |a низкосимметричные фазы | ||
| 653 | |a интерметаллические фазы | ||
| 655 | 4 | |a статьи в журналах | |
| 700 | 1 | |a Gulevich, Semyon A. |9 1008423 | |
| 700 | 1 | |a Shcherbakova-Sandu, Mariya P. |9 1008422 | |
| 700 | 1 | |a Meshcheryakov, Eugene P. |9 487922 | |
| 700 | 1 | |a Abzaev, Yuri A. |9 814291 | |
| 700 | 1 | |a Guda, Sergey A. |9 1014048 | |
| 700 | 1 | |a Buzaev, Aleksander A. |9 1006639 | |
| 700 | 1 | |a Borilo, Lyudmila P. |9 102317 | |
| 700 | 1 | |a Knyazev, Alexey S. |d 1978- |9 106407 | |
| 700 | 1 | |a Kurzina, Irina A. |9 99208 | |
| 773 | 0 | |t Вестник Томского государственного университета. Химия |d 2025 |g № 40. С. 131-142 |x 2413-5542 |w to000518048 | |
| 852 | 4 | |a RU-ToGU | |
| 856 | 4 | |u https://vital.lib.tsu.ru/vital/access/manager/Repository/koha:001273576 | |
| 856 | |y Перейти в каталог НБ ТГУ |u https://koha.lib.tsu.ru/cgi-bin/koha/opac-detail.pl?biblionumber=1273576 | ||
| 908 | |a статья | ||
| 999 | |c 1273576 |d 1273576 | ||
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