A combined theoretical/experimental study highlighting the formation of carbides on Ru nanoparticles during CO hydrogenation

Nanoscale ◽  
2021 ◽  
Vol 13 (14) ◽  
pp. 6902-6915
Author(s):  
Ionut-Tudor Moraru ◽  
Luis M. Martínez-Prieto ◽  
Yannick Coppel ◽  
Bruno Chaudret ◽  
Lucy Cusinato ◽  
...  
Keyword(s):  
Experimental Study ◽  
Nmr Assignment ◽  
Co Hydrogenation ◽  
Bond Cleavage ◽  
Mas Nmr ◽  
Carbide Formation ◽  
Ru Nanoparticles

According to advanced 13C MAS NMR experiments and DFT investigations of multi-step pathways as well as DFT-based NMR assignment of experimental spectra, it is shown that carbide formation can occur on ruthenium NPs during CO bond cleavage.

Electron Donation by Low-Crystalline Ba-La-Ce Oxygen-Deficient Composite Oxide Accumulating on Ru Nanoparticles for Ammonia Synthesis under Mild Conditions

2019 ◽  
Author(s):  
Katsutoshi Sato ◽  
Shin-ichiro Miyahara ◽  
Yuta Ogura ◽  
Kotoko Tsujimaru ◽  
Yuichiro Wada ◽  
...  
Keyword(s):  
Ammonia Synthesis ◽  
Bond Cleavage ◽  
Synthesis Process ◽  
Strong Electron ◽  
Mild Conditions ◽  
Ru Nanoparticles ◽  
Rate Determining Step ◽  
Highly Active ◽  
Composite Oxides ◽  
Low Crystalline

<p>To mitigate global problems related to energy and global warming, it is helpful to develop an ammonia synthesis process using catalysts that are highly active under mild conditions. Here we show that the ammonia synthesis activity of Ru/Ba/LaCeO<i><sub>x</sub></i> pre-reduced at 700 °C is the highest reported among oxide-supported Ru catalysts. Our results indicate that low crystalline oxygen-deficient composite oxides, which include Ba<sup>2+</sup>, Ce<sup>3+</sup> and La<sup>3+</sup>, with strong electron-donating ability, accumulate on Ru particles and thus promote N≡N bond cleavage, which is the rate determining step for ammonia synthesis.</p>

Electron Donation by Low-Crystalline Ba-La-Ce Oxygen-Deficient Composite Oxide Accumulating on Ru Nanoparticles for Ammonia Synthesis under Mild Conditions

2019 ◽  
Author(s):  
Katsutoshi Sato ◽  
Shin-ichiro Miyahara ◽  
Yuta Ogura ◽  
Kotoko Tsujimaru ◽  
Yuichiro Wada ◽  
...  
Keyword(s):  
Ammonia Synthesis ◽  
Bond Cleavage ◽  
Synthesis Process ◽  
Strong Electron ◽  
Mild Conditions ◽  
Ru Nanoparticles ◽  
Rate Determining Step ◽  
Highly Active ◽  
Composite Oxides ◽  
Low Crystalline

<p>To mitigate global problems related to energy and global warming, it is helpful to develop an ammonia synthesis process using catalysts that are highly active under mild conditions. Here we show that the ammonia synthesis activity of Ru/Ba/LaCeO<i><sub>x</sub></i> pre-reduced at 700 °C is the highest reported among oxide-supported Ru catalysts. Our results indicate that low crystalline oxygen-deficient composite oxides, which include Ba<sup>2+</sup>, Ce<sup>3+</sup> and La<sup>3+</sup>, with strong electron-donating ability, accumulate on Ru particles and thus promote N≡N bond cleavage, which is the rate determining step for ammonia synthesis.</p>

Structure and NMR assignment in AlPO4-15: A combined study by diffraction, MAS NMR and first-principles calculations

2009 ◽  
Vol 11 (5) ◽  
pp. 1001-1006 ◽  
Author(s):  
Peter J. Byrne ◽  
John E. Warren ◽  
Russell E. Morris ◽  
Sharon E. Ashbrook
Keyword(s):  
First Principles ◽  
Nmr Assignment ◽  
Mas Nmr ◽  
First Principles Calculations

scholarly journals Remarkable reversal of 13C-NMR assignment in d1, d2 compared to d8, d9 acetylacetonate complexes: analysis and explanation based on solid-state MAS NMR and computations

2020 ◽  
Vol 22 (15) ◽  
pp. 8048-8059
Author(s):  
Anders B. A. Andersen ◽  
Ari Pyykkönen ◽  
Hans Jørgen Aa. Jensen ◽  
Vickie McKee ◽  
Juha Vaara ◽  
...  
Keyword(s):  
Solid State ◽  
13C Nmr ◽  
Nmr Assignment ◽  
Mas Nmr ◽  
Electron Configuration ◽  
Paramagnetic Shifts ◽  
C Nmr

The variation in 13C NMR paramagnetic shifts as a function of d-electron configuration was explained by NMR shielding calculations.

Mechanism of Cu-Catalyzed Aerobic C(CO)–CH3 Bond Cleavage: A Combined Computational and Experimental Study

ACS Catalysis ◽  
2018 ◽  
Vol 9 (2) ◽  
pp. 1066-1080 ◽  
Author(s):  
Yuan-Ye Jiang ◽  
Guoqing Li ◽  
Daoshan Yang ◽  
Zhaoshun Zhang ◽  
Ling Zhu ◽  
...  
Keyword(s):  
Experimental Study ◽  
Bond Cleavage
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