scholarly journals A First Principles study on Boron-doped Graphene decorated by Ni-Ti-Mg atoms for Enhanced Hydrogen Storage Performance

2015 ◽  
Vol 5 (1) ◽  
Author(s):  
Santhanamoorthi Nachimuthu ◽  
Po-Jung Lai ◽  
Ermias Girma Leggesse ◽  
Jyh-Chiang Jiang
Keyword(s):  
Hydrogen Storage ◽  
First Principles ◽  
Storage Performance ◽  
First Principles Study ◽  
Boron Doped ◽  
Doped Graphene ◽  
Hydrogen Storage Performance

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

Enhanced hydrogen storage performance in Pd3Co decorated nitrogen/boron doped graphene composites

2018 ◽  
Vol 43 (16) ◽  
pp. 8018-8025 ◽  
Author(s):  
Sai Smruti Samantaray ◽  
V. Sangeetha ◽  
S. Abinaya ◽  
Sundara Ramaprabhu
Keyword(s):  
Hydrogen Storage ◽  
Storage Performance ◽  
Boron Doped ◽  
Doped Graphene ◽  
Hydrogen Storage Performance

Hydrogen storage performance in palladium-doped graphene/carbon composites

2013 ◽  
Vol 38 (9) ◽  
pp. 3681-3688 ◽  
Author(s):  
Chien-Hung Chen ◽  
Tsui-Yun Chung ◽  
Chin-Chang Shen ◽  
Ming-Sheng Yu ◽  
Cheng-Si Tsao ◽  
...  
Keyword(s):  
Hydrogen Storage ◽  
Carbon Composites ◽  
Storage Performance ◽  
Doped Graphene ◽  
Hydrogen Storage Performance

scholarly journals First-Principles Study on Hydrogen Storage Performance of Transition Metal-Doped Zeolite Template Carbon

Crystals ◽  
2019 ◽  
Vol 9 (8) ◽  
pp. 397 ◽  
Author(s):  
Han ◽  
Lv ◽  
Sun ◽  
Song
Keyword(s):  
Binding Energy ◽  
Transition Metal ◽  
Hydrogen Storage ◽  
First Principles ◽  
Hydrogen Adsorption ◽  
Storage Performance ◽  
Metal Atoms ◽  
Transition Metal Atoms ◽  
Metal Doped ◽  
Hydrogen Storage Performance

The hydrogen adsorption characteristics and mechanism of transition metal-doped zeolite template carbon (ZTC) as a novel porous material are studied by theoretical calculations employing first-principle all-electron atomic orbital method based on density functional theory. The stability of transition metal atoms (Sc, Ti, and V) decorated on zeolite template carbon is investigated by calculating the absorption binding energy. The adsorption configurations of the doped metal atom and adsorbed hydrogen are obtained from the energy functional minimization of first-principles calculations. The underlying mechanism for improving hydrogen storage performance of ZTC by doping transition metal atoms are explored through analyzing charge/spin populations of metal atoms in combination with the calculated results of hydrogen adsorption quantity and binding energy. To improve the hydrogen storage capability, the Sc, Ti, and V are individually introduced into the ZTC model according to the triplex axisymmetry. The hydrogen storage properties of ZTC decorated with different metal atoms are characterized by the adsorption energy and structure of several hydrogen atoms. The more energetically stable complex system with higher binding energy and adsorbing distance of hydrogen than lithium-doped ZTC can be achieved by doping Sc, Ti, V atoms in ZTC, which is expected to fulfill the substantial safe hydrogen storage by increasing hydrogen capacity with multi-sites doping of transition metal atoms. The present investigation provides a theoretical basis and predictions for the following experimental research and design of porous materials for hydrogen storage.

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

scholarly journals A study on hydrogen storage performance of Ti decorated vacancies graphene structure on the first principle

RSC Advances ◽  
2021 ◽  
Vol 11 (23) ◽  
pp. 13912-13918
Author(s):  
Hong Cui ◽  
Ying Zhang ◽  
Weizhi Tian ◽  
Yazhou Wang ◽  
Tong Liu ◽  
...  
Keyword(s):  
Hydrogen Storage ◽  
Electronic Properties ◽  
Structural Properties ◽  
Adsorption Energy ◽  
First Principles ◽  
Formation Energy ◽  
First Principle ◽  
Storage Performance ◽  
Hydrogen Storage Performance

The structural properties, formation energy, adsorption energy, and electronic properties of vacancy graphene are studied by first-principles analysis.

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