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

Density functional theory study of elemental mercury adsorption on boron doped graphene surface decorated by transition metals

2016 ◽  
Vol 362 ◽  
pp. 140-145 ◽  
Author(s):  
Siriporn Jungsuttiwong ◽  
Yutthana Wongnongwa ◽  
Supawadee Namuangruk ◽  
Nawee Kungwan ◽  
Vinich Promarak ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Transition Metals ◽  
Density Functional ◽  
Elemental Mercury ◽  
Density Functional Theory Study ◽  
Mercury Adsorption ◽  
Functional Theory ◽  
Graphene Surface ◽  
Boron Doped ◽  
Doped Graphene

Methanol decomposition reactions over a boron-doped graphene supported Ru–Pt catalyst

2018 ◽  
Vol 20 (14) ◽  
pp. 9355-9363 ◽  
Author(s):  
Jemal Yimer Damte ◽  
Shang-lin Lyu ◽  
Ermias Girma Leggesse ◽  
Jyh Chiang Jiang
Keyword(s):  
Density Functional Theory ◽  
Carbon Monoxide ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Methanol Decomposition ◽  
Pt Catalyst ◽  
Functional Theory ◽  
Decomposition Reactions ◽  
Boron Doped ◽  
Doped Graphene

In-depth investigations of adsorption and decomposition of methanol over boron-doped graphene supported Ru–Pt catalyst are presented using periodic density functional theory calculations. Methanol decomposition on such catalyst proceeds through formation of methoxide (CH3O) and via stepwise dehydrogenation of formaldehyde (CH2O), formyl (CHO), and carbon monoxide (CO).

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)...

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