Doped graphene and Ag(1 1 1) hybrid material as fuel cell electrode: New insights on interfacial features and oxygen adsorption from dispersion-corrected density functional theory

2019 ◽  
Vol 169 ◽  
pp. 109141
Author(s):  
Eduardo Schiavo ◽  
Ana B. Muñoz-García ◽  
Pasqualino Maddalena ◽  
Orlando Crescenzi ◽  
Michele Pavone
Keyword(s):  
Density Functional Theory ◽  
Fuel Cell ◽  
Hybrid Material ◽  
Density Functional ◽  
Oxygen Adsorption ◽  
Functional Theory ◽  
Fuel Cell Electrode ◽  
Doped Graphene ◽  
Cell Electrode

Density-Functional Theory of O2 Physical Adsorption on sp3 and sp2 Hybridized Nitrogen-Doped CNT Surfaces for Fuel Cell Electrode

2011 ◽  
Vol 233-235 ◽  
pp. 17-22 ◽  
Author(s):  
Wong Wai Yin ◽  
Wan Ramli Wan Daud ◽  
Abu Bakar Mohamad ◽  
Abdul Amir Hassan Kadhum ◽  
Loh Kee Shyuan ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Fuel Cell ◽  
Density Functional ◽  
Physical Adsorption ◽  
Oxygen Adsorption ◽  
Reduction Reaction ◽  
Binding Energies ◽  
Metallic Behavior ◽  
Functional Theory ◽  
Nitrogen Doped

Catalysis is the major process involved in fuel cell technology to generate electricity which is known renewable. Generally, fuel cell electrodes utilize platinum supported carbon to catalyze the reactions at both cathode and anode. However, cheaper substitution materials such as nitrogen-doped carbon catalyst have attracted greater attention in recent year due to its significant catalytic activity at cathode in fuel cell. Nitrogen-doped CNT (N-CNT) is believed to allow oxygen reduction reaction (ORR) at cathode to take place which play a role as n-type dopant for electrical conductivity. The objective of this paper is to understand the mechanism of oxygen adsorption on N-CNT using the density-functional theory (DFT). N-CNT with two configurations involve sp2 and sp3 hybridized nitrogen are studied and compared in order to find the most thermodynamically stable N-CNT for sustainable ORR activity in fuel cell. The structural stability is studied through the binding energies of each configurations and the metallic behavior is examined through the energy gaps from the HOMO-LUMO studies. Finally, the adsorption energies and deformation energies of oxygen on N-CNT is discussed. Results revealed that sp3 hybridized N-CNT gives the most stable structure with compatible oxygen adsorption ability.

Density functional theory prediction for diffusion of lithium on boron-doped graphene surface

2011 ◽  
Vol 257 (17) ◽  
pp. 7443-7446 ◽  
Author(s):  
Shuanghong Gao ◽  
Zhaoyu Ren ◽  
Lijuan Wan ◽  
Jiming Zheng ◽  
Ping Guo ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Graphene Surface ◽  
Boron Doped ◽  
Doped Graphene

A density functional theory study on the performance of graphene and N-doped graphene supported Au3 cluster catalyst for acetylene hydrochlorination

2016 ◽  
Vol 94 (10) ◽  
pp. 842-847 ◽  
Author(s):  
Fei Zhao ◽  
Yang Wang ◽  
Lihua Kang
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Energy Gap ◽  
Activation Barrier ◽  
Similar Reaction ◽  
Functional Theory ◽  
Acetylene Hydrochlorination ◽  
Doped Graphene ◽  
Calculated Activation ◽  
Calculated Activation Barrier

Density functional theory (DFT) calculation was used to investigate the mechanism of Au3 clusters, separately supported on pure graphene (Au3/graphene) and one graphitic N-doped graphene (Au3/N-graphene). These supported Au3 clusters were used to catalyze acetylene hydrochlorination. Results show that the graphene supporter could obviously enhance the adsorption of reactants. Also, N-atom doping could broaden the energy gap between the HOMO of graphene and the LUMO of Au3, leading to the significantly attenuated interaction between the Au3 cluster and graphene by more than 19 kcal/mol (1 cal = 4.184 J). The two catalysts possessed extremely similar reaction mechanisms with activation energy values of 23.26 and 23.89 kcal/mol, respectively. The calculated activation barrier declined in the order of Au3 < Au3/N-graphene < Au3/graphene, suggesting that Au3/N-graphene could be a potential catalyst for acetylene hydrochlorination.

Electronic properties of N-rich graphene nano-chevrons.

2021 ◽  
Author(s):  
Anderson Soares da Costa Azevêdo ◽  
Aldilene Saraiva-Souza ◽  
Vincent Meunier ◽  
Eduardo Costa Girão
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Theoretical Analysis ◽  
Electronic Properties ◽  
Density Functional ◽  
Functional Theory ◽  
Nitrogen Doped ◽  
Electronic And Magnetic Properties ◽  
Nitrogen Doped Graphene ◽  
Doped Graphene

Theoretical analysis based on density functional theory is used to describe the microscopic origins of emerging electronic and magnetic properties in quasi-1D nitrogen-doped graphene nanoribbon structures with chevron-like (or wiggly-edged)...

Sign in / Sign up

Export Citation Format

Share Document