First Principal Simulation of Palladium Nanocatalysts Surfaces

Author(s):  
A. Yu. Pnevskaya ◽  
E. G. Kozyr ◽  
B. J. F. Al-Jaf ◽  
O. A. Usoltsev
Author(s):  
Alejandro Leal-Duaso ◽  
Isabelle Favier ◽  
Daniel Pla ◽  
Elísabet Pires ◽  
Montserrat Gómez

2021 ◽  
Vol 10 (4) ◽  
pp. 872-878
Author(s):  
Ivan Rodriguez‐Oliva ◽  
Noelia Losada‐Garcia ◽  
A. Sofia Santos ◽  
M. Manuel B. Marques ◽  
Jose M. Palomo

ChemNanoMat ◽  
2017 ◽  
Vol 3 (9) ◽  
pp. 639-645 ◽  
Author(s):  
Yung-Tin Pan ◽  
Hong Yang

2018 ◽  
Vol 5 (2) ◽  
pp. 338-349 ◽  
Author(s):  
Zhiqiang Zhang ◽  
Wenxin Shi ◽  
Wei Wang ◽  
Yongpeng Xu ◽  
Xian Bao ◽  
...  

Modulating the electronic structure of catalyst atoms (Pd) can significantly influence the selectivity for ammonia during the catalytic reduction of nitrite.


ChemInform ◽  
2009 ◽  
Vol 40 (17) ◽  
Author(s):  
Afsaneh Safavi ◽  
Norouz Maleki ◽  
Nasser Iranpoor ◽  
Habib Firouzabadi ◽  
Ali Reza Banazadeh ◽  
...  

2018 ◽  
Vol 8 (3) ◽  
pp. 806-816 ◽  
Author(s):  
Shaohua Xie ◽  
Yuxi Liu ◽  
Jiguang Deng ◽  
Jun Yang ◽  
Xingtian Zhao ◽  
...  

The adsorbed o-xylene species can immediately react with active oxygen species at the highly active Pd–CoO interface between Pd NPs and meso-CoO, thus resulting in good catalytic performance of Pd/meso-CoO for o-xylene catalytic combustion.


Nanomaterials ◽  
2018 ◽  
Vol 8 (10) ◽  
pp. 849 ◽  
Author(s):  
Matthieu Weber ◽  
Cassandre Lamboux ◽  
Bruno Navarra ◽  
Philippe Miele ◽  
Sandrine Zanna ◽  
...  

The ability to prepare controllable nanocatalysts is of great interest for many chemical industries. Atomic layer deposition (ALD) is a vapor phase technique enabling the synthesis of conformal thin films and nanoparticles (NPs) on high surface area supports and has become an attractive new route to tailor supported metallic NPs. Virtually all the studies reported, focused on Pd NPs deposited on carbon and oxide surfaces. It is, however, important to focus on emerging catalyst supports such as boron nitride materials, which apart from possessing high thermal and chemical stability, also hold great promises for nanocatalysis applications. Herein, the synthesis of Pd NPs on boron nitride (BN) film substrates is demonstrated entirely by ALD for the first time. X-ray photoelectron spectroscopy indicated that stoichiometric BN formed as the main phase, with a small amount of BNxOy, and that the Pd particles synthesized were metallic. Using extensive transmission electron microscopy analysis, we study the evolution of the highly dispersed NPs as a function of the number of ALD cycles, and the thermal stability of the ALD-prepared Pd/BN catalysts up to 750 °C. The growth and coalescence mechanisms observed are discussed and compared with Pd NPs grown on other surfaces. The results show that the nanostructures of the BN/Pd NPs were relatively stable up to 500 °C. Consequent merging has been observed when annealing the samples at 750 °C, as the NPs’ average diameter increased from 8.3 ± 1.2 nm to 31 ± 4 nm. The results presented open up exciting new opportunities in the field of catalysis.


2019 ◽  
Vol 5 (1) ◽  
pp. eaat6413 ◽  
Author(s):  
Hengwei Wang ◽  
Xiang-Kui Gu ◽  
Xusheng Zheng ◽  
Haibin Pan ◽  
Junfa Zhu ◽  
...  

The prominent size effect of metal nanoparticles shapes decisively nanocatalysis, but entanglement of the corresponding geometric and electronic effects prevents exploiting their distinct functionalities. In this work, we demonstrate that in palladium (Pd)–catalyzed aerobic oxidation of benzyl alcohol, the geometric and electronic effects interplay and compete so intensively that both activity and selectivity showed in volcano trends on the Pd particle size unprecedentedly. By developing a strategy of site-selective blocking via atomic layer deposition along with first principles calculations, we disentangle these two effects and unveil that the geometric effect dominates the right side of the volcano with larger-size Pd particles, whereas the electronic effect directs the left of the volcano with smaller-size Pd particles substantially. Selective blocking of the low-coordination sites prevents formation of the undesired by-product beyond the volcano relationship, achieving a remarkable benzaldehyde selectivity and activity at the same time for 4-nm Pd. Disentangling the geometric and electronic effects of metal nanoparticles opens a new dimension for rational design of catalysts.


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