A First-Principles Microkinetic Rate Equation Theory for Heterogeneous Reactions: Application to Reduction of Fe2O3 in Chemical Looping

2021 ◽  
Author(s):  
Zhenshan Li ◽  
Jinzhi Cai ◽  
Lei Liu
Keyword(s):  
Rate Equation ◽  
First Principles ◽  
Heterogeneous Reactions ◽  
Chemical Looping

Methane Dissociation on α-Fe2O3(0001) and Fe3O4(111) Surfaces: First-Principles Insights into Chemical Looping Combustion

2019 ◽  
Vol 123 (11) ◽  
pp. 6450-6463 ◽  
Author(s):  
Joseph W. Bennett ◽  
Xu Huang ◽  
Yuan Fang ◽  
David M. Cwiertny ◽  
Vicki H. Grassian ◽  
...  
Keyword(s):  
First Principles ◽  
Chemical Looping Combustion ◽  
Chemical Looping ◽  
Methane Dissociation

Transferability of first principles derived torsional potentials for mesogenic molecules and fragments

1998 ◽  
Vol 93 (6) ◽  
pp. 947-954 ◽  
Author(s):  
C.J. ADAM ◽  
S.J. CLARK ◽  
M.R. WILSON ◽  
G.J. ACKLAND ◽  
J. CRAIN
Keyword(s):  
First Principles ◽  
Torsional Potentials
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