Molecular simulation of CO2/CH4 adsorption in brown coal: Effect of oxygen-, nitrogen-, and sulfur-containing functional groups

2017 ◽  
Vol 423 ◽  
pp. 33-42 ◽  
Author(s):  
Yong Dang ◽  
Lianming Zhao ◽  
Xiaoqing Lu ◽  
Jing Xu ◽  
Pengpeng Sang ◽  
...  
Keyword(s):  
Molecular Simulation ◽  
Functional Groups ◽  
Brown Coal ◽  
Ch4 Adsorption ◽  
Effect Of Oxygen ◽  
Sulfur Containing

EFFECT OF OXYGEN BASED FUNCTIONAL GROUPS ON THE NUCLEATION OF TiO2 BY ATOMIC LAYER DEPOSITION: A THEORETICAL AND EXPERIMENTAL STUDY.

2021 ◽  
pp. 124588
Author(s):  
H.A. Borbón-Nuñez ◽  
Jesús Muñiz ◽  
A.G. El Hachimi ◽  
D. Frausto-Silva ◽  
J.L. Gutiérrez-Díaz ◽  
...  
Keyword(s):  
Experimental Study ◽  
Atomic Layer Deposition ◽  
Functional Groups ◽  
Atomic Layer ◽  
Layer Deposition ◽  
Effect Of Oxygen

scholarly journals Electrochemical Evaluation of Surface Modified Free-Standing CNT Electrode for Li–O2 Battery Cathode

Energies ◽  
2021 ◽  
Vol 14 (14) ◽  
pp. 4196
Author(s):  
Ji Hyeon Lee ◽  
Hyun Wook Jung ◽  
In Soo Kim ◽  
Min Park ◽  
Hyung-Seok Kim
Keyword(s):  
Functional Groups ◽  
Atomic Layer ◽  
Free Standing ◽  
Coating Technology ◽  
Oxygen Functional Groups ◽  
Layer Deposition ◽  
Discharge Product ◽  
Effect Of Oxygen ◽  
Surface Modified ◽  
Electrochemical Evaluation

In this study, carbon nanotubes (CNTs) were used as cathodes for lithium–oxygen (Li–O2) batteries to confirm the effect of oxygen functional groups present on the CNT surface on Li–O2 battery performance. A coating technology using atomic layer deposition was introduced to remove the oxygen functional groups present on the CNT surface, and ZnO without catalytic properties was adopted as a coating material to exclude the effect of catalytic reaction. An acid treatment process (H2SO4:HNO3 = 3:1) was conducted to increase the oxygen functional groups of the existing CNTs. Therefore, it was confirmed that ZnO@CNT with reduced oxygen functional groups lowered the charging overpotential by approximately 230 mV and increased the yield of Li2O2, a discharge product, by approximately 13%. Hence, we can conclude that the ZnO@CNT is suitable as a cathode material for Li–O2 batteries.

Molecular simulation study of CO2/CH4 adsorption on realistic heterogeneous shale surfaces

2021 ◽  
Vol 543 ◽  
pp. 148789
Author(s):  
Kawthar Adewumi Babatunde ◽  
Berihun Mamo Negash ◽  
Muhammed Rashik Mojid ◽  
Tigabwa Y. Ahmed ◽  
Shiferaw Regassa Jufar
Keyword(s):  
Molecular Simulation ◽  
Simulation Study ◽  
Ch4 Adsorption

Molecular Simulation of H2O, CO2, and CH4 Adsorption in Coal Micropores

2018 ◽  
Vol 12 (4) ◽  
pp. 714-724 ◽  
Author(s):  
Jinxuan Han ◽  
A. Kh. Bogomolov ◽  
E. Yu. Makarova ◽  
Zhaozhong Yang ◽  
Yanjun Lu ◽  
...  
Keyword(s):  
Molecular Simulation ◽  
Ch4 Adsorption
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