Efficient hydrogen storage in boron doped graphene decorated by transition metals – A first-principles study

Carbon ◽  
2014 ◽  
Vol 73 ◽  
pp. 132-140 ◽  
Author(s):  
Santhanamoorthi Nachimuthu ◽  
Po-Jung Lai ◽  
Jyh-Chiang Jiang
Keyword(s):  
Transition Metals ◽  
Hydrogen Storage ◽  
First Principles ◽  
First Principles Study ◽  
Boron Doped ◽  
Doped Graphene

Hydrogen storage on bare Cu atom and Cu-functionalized boron-doped graphene: A first principles study

2017 ◽  
Vol 42 (7) ◽  
pp. 4233-4243 ◽  
Author(s):  
Omar Faye ◽  
Ubong Eduok ◽  
Jerzy Szpunar ◽  
Barbara Szpunar ◽  
Almoustapha Samoura ◽  
...  
Keyword(s):  
Hydrogen Storage ◽  
First Principles ◽  
First Principles Study ◽  
Boron Doped ◽  
Doped Graphene

scholarly journals First-principles study on the enhancement of lithium storage capacity in boron doped graphene

2009 ◽  
Vol 95 (18) ◽  
pp. 183103 ◽  
Author(s):  
Xianlong Wang ◽  
Zhi Zeng ◽  
Hyojun Ahn ◽  
Guoxiu Wang
Keyword(s):  
First Principles ◽  
Storage Capacity ◽  
Lithium Storage ◽  
First Principles Study ◽  
Boron Doped ◽  
Doped Graphene

Tuning the electronic structure of transition metals embedded in nitrogen-doped graphene for electrocatalytic nitrogen reduction: a first-principles study

Nanoscale ◽  
2020 ◽  
Vol 12 (17) ◽  
pp. 9696-9707 ◽  
Author(s):  
Xiaonan Zheng ◽  
Yuan Yao ◽  
Ya Wang ◽  
Yang Liu
Keyword(s):  
Electronic Structure ◽  
Catalytic Activity ◽  
Transition Metals ◽  
First Principles ◽  
Promising Candidate ◽  
Nitrogen Reduction ◽  
Nitrogen Doped ◽  
First Principles Study ◽  
Nitrogen Doped Graphene ◽  
Doped Graphene

The Fe/Mn–N–C catalyst is a promising candidate for the NRR as it shows significantly improved NRR catalytic activity and strong selectivity against the HER.

Effect of 3d-transition metals doped in ZnO monolayers on the CO2 electrochemical reduction to valuable products: first principles study

2021 ◽  
Vol 550 ◽  
pp. 149380
Author(s):  
Pornsawan Sikam ◽  
Kaito Takahashi ◽  
Thantip Roongcharoen ◽  
Thanadol Jitwatanasirikul ◽  
Chirawat Chitpakdee ◽  
...  
Keyword(s):  
Transition Metals ◽  
Electrochemical Reduction ◽  
First Principles ◽  
First Principles Study

First principles study of structural, electronic and vibrational properties of heavily boron-doped diamond

2009 ◽  
Vol 373 (29) ◽  
pp. 2494-2500 ◽  
Author(s):  
Li Niu ◽  
Jia-Qi Zhu ◽  
Xiao Han ◽  
Man-Lin Tan ◽  
Wei Gao ◽  
...  
Keyword(s):  
First Principles ◽  
Vibrational Properties ◽  
Boron Doped Diamond ◽  
First Principles Study ◽  
Boron Doped

Adsorption of hydrogen on boron-doped graphene: A first-principles prediction

2009 ◽  
Vol 105 (1) ◽  
pp. 014309 ◽  
Author(s):  
Y. G. Zhou ◽  
X. T. Zu ◽  
F. Gao ◽  
J. L. Nie ◽  
H. Y. Xiao
Keyword(s):  
First Principles ◽  
Boron Doped ◽  
Doped Graphene ◽  
Adsorption Of Hydrogen
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