Systematic exploration of N,C coordination effects on the ORR performance of Mn–Nx doped graphene catalysts based on DFT calculations

2019 ◽  
Vol 21 (24) ◽  
pp. 12826-12836 ◽  
Author(s):  
Guangqi Zhu ◽  
Fan Liu ◽  
Yicheng Wang ◽  
Zidong Wei ◽  
Wei Wang
Keyword(s):  
Catalytic Activity ◽  
Dft Calculations ◽  
Binding Ability ◽  
Systematic Exploration ◽  
Doped Graphene

Five-coordination Mn–Nx experiences a significant increase in ORR catalytic activity due to its moderate binding ability compared with Mn–N4 and Mn–N3.

Oxygen reduction reaction mechanism on P, N co-doped graphene: a density functional theory study

2019 ◽  
Vol 43 (48) ◽  
pp. 19308-19317 ◽  
Author(s):  
Zhao Liang ◽  
Chao Liu ◽  
Mingwei Chen ◽  
Xiaopeng Qi ◽  
Pramod Kumar U. ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Catalytic Activity ◽  
Reaction Mechanism ◽  
Dft Calculations ◽  
Density Functional ◽  
Reduction Reaction ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Doped Graphene ◽  
Co Doped

DFT calculations confirmed that the P–N coupled site changed the ORR pathway and improved the catalytic activity compared with single doping.

scholarly journals Systematic exploration of N, C configurational effects on the ORR performance of Fe–N doped graphene catalysts based on DFT calculations

RSC Advances ◽  
2019 ◽  
Vol 9 (39) ◽  
pp. 22656-22667 ◽  
Author(s):  
Fan Liu ◽  
Guangqi Zhu ◽  
Dongzi Yang ◽  
Dong Jia ◽  
Fengmin Jin ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Surface Stress ◽  
Surface Sites ◽  
Systematic Exploration ◽  
Doped Graphene ◽  
Moderate Interaction

An optimum Fe–N–C ORR catalyst should exhibit a moderate surface stress property and an ideal N, C ligand configurations that results in a moderate interaction between the ORR intermediates and its surface sites.

N, S co-doped graphene quantum dot–decorated Fe3O4 nanostructures: Preparation, characterization and catalytic activity

2019 ◽  
Vol 127 ◽  
pp. 140-150 ◽  
Author(s):  
Saeed Sajjadi ◽  
Alireza Khataee ◽  
Reza Darvishi Cheshmeh Soltani ◽  
Aliyeh Hasanzadeh
Keyword(s):  
Catalytic Activity ◽  
Quantum Dot ◽  
Graphene Quantum Dot ◽  
Doped Graphene ◽  
Co Doped

N-doped graphene as a nanostructure adsorbent for carbon monoxide: DFT calculations

2016 ◽  
Vol 114 (11) ◽  
pp. 1756-1762 ◽  
Author(s):  
Ali Shokuhi Rad ◽  
Sahand Sadeghi Shabestari ◽  
Seyed Ahmad Jafari ◽  
Mohammad Reza Zardoost ◽  
Ali Mirabi
Keyword(s):  
Carbon Monoxide ◽  
Dft Calculations ◽  
Doped Graphene

scholarly journals p-Tolylimido rhenium(v) complexes – synthesis, X-ray studies, spectroscopic characterization, DFT calculations and catalytic activity

2014 ◽  
Vol 43 (6) ◽  
pp. 2596-2610 ◽  
Author(s):  
Barbara Machura ◽  
Izabela Gryca ◽  
Jan Grzegorz Małecki ◽  
Francisco Alonso ◽  
Yanina Moglie
Keyword(s):  
Catalytic Activity ◽  
Dft Calculations ◽  
Spectroscopic Characterization ◽  
X Ray

scholarly journals Synergy between Ionic Liquids and CuCl2 in Gas–Liquid Phase Reactions of Acetylene Hydrochlorination

Catalysts ◽  
2019 ◽  
Vol 9 (6) ◽  
pp. 504 ◽  
Author(s):  
Yi Yu ◽  
Yuxue Yue ◽  
Bolin Wang ◽  
Haihua He ◽  
Zhong-Ting Hu ◽  
...  
Keyword(s):  
Catalytic Activity ◽  
Ionic Liquids ◽  
Activated Carbon ◽  
Liquid Phase ◽  
Dft Calculations ◽  
Synergetic Effect ◽  
Good Explanation ◽  
Experimental Results ◽  
Acetylene Hydrochlorination ◽  
Reaction Media

We studied the acetylene hydrochlorination in gas–liquid phase reactions using ionic liquids (IL) as the reaction media and CuCl2 as the catalyst. The Cu-IL catalyst showed strong synergy between the IL and the Cu(II) active catalytic species. For [PrMIm]Cl, the Cu-IL catalyst exhibited significant enhancement of the catalytic activity in comparison with the CuCl2 catalyst supported on activated carbon and the IL alone as the catalyst. We have also performed DFT calculations of the reaction process, which provides a good explanation of our experimental results and for the synergetic effect. Our result suggests that ILs may be used to improve the activity of other metallic catalysts for the hydrochlorination reaction of acetylene.

Scale-up biopolymer-chelated fabrication of cobalt nanoparticles encapsulated in N-enriched graphene shells for biofuel upgrade with formic acid

2019 ◽  
Vol 21 (17) ◽  
pp. 4732-4747 ◽  
Author(s):  
Shenghui Zhou ◽  
Fanglin Dai ◽  
Chao Dang ◽  
Ming Wang ◽  
Detao Liu ◽  
...  
Keyword(s):  
Catalytic Activity ◽  
Formic Acid ◽  
Carboxymethyl Cellulose ◽  
Scale Up ◽  
Cobalt Nanoparticles ◽  
Doped Graphene

Carboxymethyl cellulose-derived Co nanocatalysts sheathed in N-doped graphene exhibited an excellent catalytic activity for base-free transfer hydrodeoxygenation of vanillin with formic acid.

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