scholarly journals Chapter 6. DFT Modelling Tools in CO2 Conversion: Reaction Mechanism Screening and Analysis

2018 ◽  
pp. 136-159
Author(s):  
Luis Miguel Azofra ◽  
Chenghua Sun
Keyword(s):  
Reaction Mechanism ◽  
Co2 Conversion ◽  
Conversion Reaction ◽  
Dft Modelling

scholarly journals Study of the Conversion Reaction Mechanism for Copper Borate as Electrode Material in Lithium-Ion Batteries

2011 ◽  
Vol 158 (8) ◽  
pp. A898 ◽  
Author(s):  
Grzegorz Parzych ◽  
Daria Mikhailova ◽  
Steffen Oswald ◽  
Jürgen Eckert ◽  
Helmut Ehrenberg
Keyword(s):  
Reaction Mechanism ◽  
Lithium Ion Batteries ◽  
Electrode Material ◽  
Lithium Ion ◽  
Conversion Reaction

scholarly journals Mechanism of CO2 conversion to methanol over Cu(110) and Cu(100) surfaces

2020 ◽  
Vol 49 (25) ◽  
pp. 8478-8497 ◽  
Author(s):  
Michael D. Higham ◽  
Matthew G. Quesne ◽  
C. Richard A. Catlow
Keyword(s):  
Reaction Mechanism ◽  
Density Functional ◽  
Co2 Conversion ◽  
Density Functional Methods ◽  
Functional Methods

Density functional methods are applied to explore the reaction mechanism for CO2 hydrogenation to methanol over low-index Cu surfaces, namely Cu(110) and Cu(100).

Layered-structure (NH4)2Mo4O13@N-doped porous carbon composite as a superior anode for lithium-ion batteries

2020 ◽  
Vol 56 (56) ◽  
pp. 7757-7760
Author(s):  
Ling Guo ◽  
Liyun Cao ◽  
Juju He ◽  
Jianfeng Huang ◽  
Jiayin Li ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Lithium Ion Batteries ◽  
Layered Structure ◽  
Porous Carbon ◽  
Lithium Ion ◽  
Carbon Composite ◽  
Conversion Reaction ◽  
Storage Performance ◽  
Diffusion Controlled ◽  
Li Storage

Novel layered-structure (NH4)2Mo4O13@N-doped porous carbon undergoes intercalation and conversion reaction mechanism with diffusion-controlled Li storage behaviour, exhibiting obvious competition in Li storage performance.

CO2 conversion to methanol on Cu(i) oxide nanolayers and clusters: an electronic structure insight into the reaction mechanism

2015 ◽  
Vol 17 (16) ◽  
pp. 11088-11094 ◽  
Author(s):  
Ellie L. Uzunova ◽  
Nicola Seriani ◽  
Hans Mikosch
Keyword(s):  
Electronic Structure ◽  
Reaction Mechanism ◽  
Formic Acid ◽  
Co2 Conversion ◽  
Insight Into

The CO2 hydrogenation to methanol using dissociated water as the hydrogen source proceeds via stable carboxyl, formic acid and formaldehyde intermediates.

scholarly journals Comprehensive Study of the CuF2 Conversion Reaction Mechanism in a Lithium Ion Battery

2014 ◽  
Vol 118 (28) ◽  
pp. 15169-15184 ◽  
Author(s):  
Xiao Hua ◽  
Rosa Robert ◽  
Lin-Shu Du ◽  
Kamila M. Wiaderek ◽  
Michal Leskes ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Lithium Ion Battery ◽  
Lithium Ion ◽  
Conversion Reaction ◽  
Comprehensive Study
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