Pd–CNT–SiO2 nanoskein: composite structure design for formic acid dehydrogenation

2019 ◽  
Vol 55 (72) ◽  
pp. 10733-10736 ◽  
Author(s):  
Ana Sousa-Castillo ◽  
Feng Li ◽  
Enrique Carbó-Argibay ◽  
Miguel A. Correa-Duarte ◽  
Anna Klinkova

Based on the experimental evidence and DFT calculations, a Pd–carbon nanotube interface facilitates the rate-determining step in the formic acid dehydrogenation reaction.

2020 ◽  
pp. 127641
Author(s):  
José Luis Santos ◽  
Cristina Megías-Sayago ◽  
Svetlana Ivanova ◽  
Miguel Ángel Centeno ◽  
José Antonio Odriozola

Nanoscale ◽  
2020 ◽  
Vol 12 (44) ◽  
pp. 22768-22777
Author(s):  
Ilaria Barlocco ◽  
Sofia Capelli ◽  
Xiuyuan Lu ◽  
Simone Tumiati ◽  
Nikolaos Dimitratos ◽  
...  

A combination of experiments and Density functional theory (DFT) calculations demonstrated that the single vacancies present on the graphitic layers are the only active sites for FA dehydrogenation.


Author(s):  
Nuttapon Yodsin ◽  
Siriporn Jungsuttiwong

A single Palladium (Pd) atom embedded in a high curvature defective carbon nanocone (Pd/dCNC) is investigated for formic acid (FA) decompositions using DFT calculations. We used Pd/dCNC as the catalyst...


2019 ◽  
Author(s):  
Raghu Nath Dhital ◽  
keigo nomura ◽  
Yoshinori Sato ◽  
Setsiri Haesuwannakij ◽  
Masahiro Ehara ◽  
...  

Carbon-Fluorine (C-F) bonds are considered the most inert organic functionality and their selective transformation under mild conditions remains challenging. Herein, we report a highly active Pt-Pd nanoalloy as a robust catalyst for the transformation of C-F bonds into C-H bonds at low temperature, a reaction that often required harsh conditions. The alloying of Pt with Pd is crucial to activate C-F bond. The reaction profile kinetics revealed that the major source of hydrogen in the defluorinated product is the alcoholic proton of 2-propanol, and the rate-determining step is the reduction of the metal upon transfer of the <i>beta</i>-H from 2-propanol. DFT calculations elucidated that the key step is the selective oxidative addition of the O-H bond of 2-propanol to a Pd center prior to C-F bond activation at a Pt site, which crucially reduces the activation energy of the C-F bond. Therefore, both Pt and Pd work independently but synergistically to promote the overall reaction


Author(s):  
Nicolas Lentz ◽  
Alicia Aloisi ◽  
Pierre Thuéry ◽  
Emmanuel Nicolas ◽  
Thibault Cantat

Author(s):  
Suphitsara Maturost ◽  
Nathapong Pongpichayakul ◽  
Paralee Waenkaew ◽  
Napapha Promsawan ◽  
Suwaphid Themsirimongkon ◽  
...  

Author(s):  
Taotao Wang ◽  
Lechen Yang ◽  
Daochuan Jiang ◽  
Hongyun Cao ◽  
Antony Charles Minja ◽  
...  

2021 ◽  
Vol 52 ◽  
pp. 301-309
Author(s):  
Ilaria Barlocco ◽  
Sofia Capelli ◽  
Elisa Zanella ◽  
Xiaowei Chen ◽  
Juan J. Delgado ◽  
...  

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