Theoretical screening of single atoms anchored on defective graphene for electrocatalytic N2 reduction reactions: a DFT study

2020 ◽  
Vol 22 (17) ◽  
pp. 9322-9329 ◽  
Author(s):  
Pingping Liu ◽  
Cheng Fu ◽  
Yafei Li ◽  
Haiyan Wei
Keyword(s):  
Dft Study ◽  
Reduction Reactions ◽  
Mild Conditions ◽  
Single Atoms ◽  
Defective Graphene

The reduction of molecular dinitrogen (N2) to ammonia (NH3) under mild conditions is attractive due to the wide application of ammonia.

Synergy of Single Atoms Pd and Oxygen Vacancies on In2O3 for Highly Selective C1 Oxygenates Production from Methane under Visible Light

2021 ◽  
Author(s):  
Lei Luo ◽  
Lei Fu ◽  
Huifen Liu ◽  
Youxun Xu ◽  
Jialiang Xing ◽  
...  
Keyword(s):  
Oxygen Vacancies ◽  
Single Atom ◽  
Electron Transfer Pathway ◽  
Mild Conditions ◽  
Single Atoms ◽  
Primary Products ◽  
Critical Issues ◽  
Regulation Of Activity ◽  
Visible Irradiation ◽  
Dft Modelling

Abstract Methane (CH4) oxidation to high value chemicals under mild conditions through photocatalysis is a sustainable and appealing pathway, nevertheless confronting the critical issues on both conversion and selectivity. Herein, under visible irradiation (420 nm), the synergy of palladium (Pd) atom cocatalyst and oxygen vacancies (OVs) on In2O3 nanorods enabled superior photocatalytic CH4 activation by O2. The optimised catalyst reached ca. 100 µmol·h− 1 of C1 oxygenates, with a selectivity of primary products (CH3OH and CH3OOH) up to 82.5 %. Mechanism investigation elucidated that such superior photocatalysis was induced by the dedicated function of Pd single atoms and oxygen vacancies on boosting hole and electron transfer pathway, respectively. O2 was proven to be the only oxygen source for CH3OH production, while H2O acted as the promoter for efficient CH4 activation through ·OH production and facilitated product desorption as indicated by DFT modelling. This work thus provides new understandings on simultaneous regulation of activity and selectivity by the significant synergy of single atom cocatalysts and oxygen vacancies.

DFT study of adsorption of ions on doped and defective graphene

2020 ◽  
Vol 22 ◽  
pp. 100714 ◽  
Author(s):  
Sangavi Shanmugam ◽  
Santhanamoorthi Nachimuthu ◽  
Vijayakumar Subramaniam
Keyword(s):  
Dft Study ◽  
Defective Graphene

Novel coincidence effects in a bimetallic phase transfer catalyzed reaction. Biphasic reduction reactions catalyzed by rhodium carbonylmetallate clusters

1985 ◽  
Vol 63 (6) ◽  
pp. 1157-1160 ◽  
Author(s):  
Ferenc Joó ◽  
Howard Alper
Keyword(s):  
Ammonium Salt ◽  
Quaternary Ammonium ◽  
Quaternary Ammonium Salt ◽  
Phase Transfer ◽  
Nitro Compounds ◽  
Organic Substrate ◽  
Carbonyl Complexes ◽  
Cobalt Carbonyl ◽  
Reduction Reactions ◽  
Mild Conditions

Bimetallic and cluster rhodium carbonyl complexes catalyze the biphasic reduction of nitro compounds under mild conditions (using CO/5 M NaOH, C6H6 or PhCH3). Rate studies indicate the sensitivity of the reaction to the nature of the organic substrate, base concentration, and the temperature. A previously observed bimetallic (Co2(CO)8 and (1,5-HDRhCl)2) and phase transfer catalyzed [R4N+X−] reduction of nitro compounds was found to be a consequence of the inhibition and reactivation of the true catalyst by the quaternary ammonium salt and cobalt carbonyl, respectively.

A DFT study of the adsorption of deep eutectic solvents onto graphene and defective graphene nanoflakes

2020 ◽  
pp. 114850
Author(s):  
Mehdi Shakourian-Fard ◽  
S. Maryamdokht Taimoory ◽  
Hamid Reza Ghenaatian ◽  
Ganesh Kamath ◽  
John F. Trant
Keyword(s):  
Deep Eutectic Solvents ◽  
Dft Study ◽  
Graphene Nanoflakes ◽  
Defective Graphene

A DFT study of electronic and magnetic properties of titanium decorating point-defective graphene

2015 ◽  
Vol 356 ◽  
pp. 1025-1031 ◽  
Author(s):  
Qingxiao Zhou ◽  
Zhibing Fu ◽  
Chaoyang Wang ◽  
Yongjian Tang ◽  
Hong Zhang ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Dft Study ◽  
Electronic And Magnetic Properties ◽  
Defective Graphene

A Cluster Model DFT Study for Oxygen Reduction Reactions

2009 ◽  
Vol 38 (4) ◽  
pp. 342-343
Author(s):  
Hisayoshi Kobayashi ◽  
Toshiko Miura ◽  
Nobuyuki Takeuchi ◽  
Tokio Yamabe
Keyword(s):  
Oxygen Reduction ◽  
Cluster Model ◽  
Dft Study ◽  
Reduction Reactions ◽  
Oxygen Reduction Reactions
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