First-principles identification of interface effect on Li storage capacity of C3N/Graphene multilayer heterostructure

2021 ◽  
Author(s):  
Deepak S. Gavali ◽  
Yoshiyuki Kawazoe ◽  
Ranjit Thapa
Keyword(s):  
First Principles ◽  
Storage Capacity ◽  
Interface Effect ◽  
Li Storage

scholarly journals Anodic Activity of Hydrated and Anhydrous Iron (II) Oxalate in Li-Ion Batteries

2022 ◽  
Vol 7 (1) ◽  
pp. 8
Author(s):  
Fatemeh Keshavarz ◽  
Marius Kadek ◽  
Bernardo Barbiellini ◽  
Arun Bansil
Keyword(s):  
First Principles ◽  
Storage Capacity ◽  
Li Ion Batteries ◽  
Structural Water ◽  
Intercalation Reaction ◽  
Ferrous Oxalate ◽  
Naturally Occurring ◽  
Li Ion ◽  
Li Storage ◽  
Lower Voltage

We discuss the applicability of the naturally occurring compound Ferrous Oxalate Dihydrate (FOD) (FeC2O4·2H2O) as an anode material in Li-ion batteries. Using first-principles modeling, we evaluate the electrochemical activity of FOD and demonstrate how its structural water content affects the intercalation reaction and contributes to its performance. We show that both Li0 and Li+ intercalation in FOD yields similar results. Our analysis indicates that fully dehydrated ferrous oxalate is a more promising anodic material with higher electrochemical stability: it carries 20% higher theoretical Li storage capacity and a lower voltage (0.68 V at the PBE/cc-pVDZ level), compared to its hydrated (2.29 V) or partially hydrated (1.43 V) counterparts.

A SnOx Quantum Dots Embedded Carbon Nanocage Network with Ultrahigh Li Storage Capacity

ACS Nano ◽  
2021 ◽  
Author(s):  
Yanan Zhang ◽  
Dong Yan ◽  
Zefei Liu ◽  
Youwen Ye ◽  
Fei Cheng ◽  
...  
Keyword(s):  
Quantum Dots ◽  
Storage Capacity ◽  
Carbon Nanocage ◽  
Li Storage

Doped graphenes as anodes with large capacity for lithium-ion batteries

2016 ◽  
Vol 4 (35) ◽  
pp. 13407-13413 ◽  
Author(s):  
Liujiang Zhou ◽  
Z. F. Hou ◽  
Bo Gao ◽  
Thomas Frauenheim
Keyword(s):  
Lithium Ion Batteries ◽  
First Principles ◽  
Lithium Ion ◽  
Doping Effect ◽  
Chemical Doping ◽  
First Principles Calculations ◽  
Large Capacity ◽  
And Diffusion ◽  
Li Storage

To understand the chemical doping effect on the lithium (Li) storage of graphene, we have performed first-principles calculations to study the adsorption and diffusion of Li adatoms on boron (B)- and nitrogen (N)-doped graphenes, which include individual and paired B (and N) dopants in graphene.

Theoretical and experimental investigations of the Li storage capacity in single-walled carbon nanotube bundles

RSC Advances ◽  
2016 ◽  
Vol 6 (33) ◽  
pp. 27260-27266 ◽  
Author(s):  
G. Ramos-Sanchez ◽  
G. Chen ◽  
A. R. Harutyunyan ◽  
P. B. Balbuena
Keyword(s):  
Carbon Nanotube ◽  
Storage Capacity ◽  
Experimental Investigations ◽  
Single Walled Carbon Nanotube ◽  
Single Walled Carbon ◽  
Nanotube Bundles ◽  
Li Storage

Lithium stored in interstitial sites reflects the actual low capacity observed from the 2nd cycle and beyond.

Increment of Li Storage Capacity in B[sub 2]O[sub 3]-Modified Hard Carbon as Anode Material for Li-Ion Batteries

2004 ◽  
Vol 151 (12) ◽  
pp. A2189 ◽  
Author(s):  
Xiaodong Wu ◽  
Zhaoxiang Wang ◽  
Liquan Chen ◽  
Xuejie Huang
Keyword(s):  
Anode Material ◽  
Storage Capacity ◽  
Li Ion Batteries ◽  
Hard Carbon ◽  
Li Ion ◽  
Li Storage

Amorphous carbon layer contributing Li storage capacity to Nb2O5@C nanosheets

RSC Advances ◽  
2015 ◽  
Vol 5 (45) ◽  
pp. 36104-36107 ◽  
Author(s):  
Lei Wang ◽  
Boyang Ruan ◽  
Jiantie Xu ◽  
Hua Kun Liu ◽  
Jianmin Ma
Keyword(s):  
Amorphous Carbon ◽  
Storage Capacity ◽  
High Capacity ◽  
Carbon Layer ◽  
Large Capacity ◽  
Li Storage ◽  
Amorphous Carbon Layer

The high-capacity of Nb2O5 nanosheets has been successfully realized through introducing amorphous carbon layers, which have been demonstrated to have a large capacity owing to the existence of defects on amorphous carbon layers.

Novel Co3O4/Carbon Nanofiber Composite Electrode with High Li-Storage Capacity for Lithium Ion Batteries

2011 ◽  
Vol 197-198 ◽  
pp. 1113-1116 ◽  
Author(s):  
Wen Li Yao ◽  
Jin Qing Chen ◽  
An Yun Li ◽  
Xin Bing Chen
Keyword(s):  
Composite Materials ◽  
Lithium Ion Batteries ◽  
Electrode Materials ◽  
Storage Capacity ◽  
Carbon Nanofiber ◽  
Negative Electrode ◽  
Lithium Ion ◽  
Reversible Capacity ◽  
Cycling Performance ◽  
Li Storage

The platelike Co3O4/carbon nanofiber (CNF) composite materials were synthesized by the calcination of β-Co(OH)2/CNF precursor prepared by a surfactant-free hydrothermal method. As negative electrode materials for lithium-ion batteries, the platelike Co3O4/CNF composites can deliver a high reversible capacity of 900 mAh g-1 for a life extending over hundreds of cycles at a current density of 100 mA g-1. The high Li-storage capacity and excellent cycling performance for Co3O4/CNF composite materials may mainly attribute to the beneficial effect of the CNFs addition on enhancing structural stability and electrical conductivity of Co3O4 platelets.

First-Principles Study on the Hydrogen Storage of Sandwich-Type Dimetallocenes

2013 ◽  
Vol 677 ◽  
pp. 149-152
Author(s):  
Bo An ◽  
Hai Yan Zhu
Keyword(s):  
Hydrogen Storage ◽  
First Principles ◽  
Storage Capacity ◽  
High Capacity ◽  
First Principles Calculation ◽  
Hydrogen Storage Materials ◽  
Ambient Conditions ◽  
Hydrogen Storage Capacity ◽  
Hydrogen Molecules ◽  
Sandwich Type

The paper mainly focuses on the ability of absorbing hydrogen molecule of the dimetallocene (C5H5)2TM2(TM=Ti/Zn/Cu/Ni) based on the first-principles calculation. The result indicates that these compounds can adsorb up to eight hydrogen molecules, the binding energy is 0.596eV/H2 for Cp2Ti2, 0.802eV/H2 for Cp2Zn2, 0.422eV/H2 for Cp2Cu2 and 0.182eV/H2 for Cp2Ni2 respectively. The corresponding gravimetric hydrogen-storage capacity is 7.1wt% for Cp2Ti2, 6.2wt% for Cp2Zn2, 6.3wt% for Cp2Cu2 and 6.5wt% for Cp2Ni2 respectively. These sandwich-type organometallocenes proposed in this work are favorable for reversible adsorption and desorption of hydrogen under ambient conditions. These predictions will likely provide a new route for developing novel high-capacity hydrogen-storage materials.

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