First principles rates for surface chemistry employing exact transition state theory: application to recombinative desorption of hydrogen from Cu(111)

2020 ◽  
Vol 22 (31) ◽  
pp. 17532-17539 ◽  
Author(s):  
Oihana Galparsoro ◽  
Sven Kaufmann ◽  
Daniel J. Auerbach ◽  
Alexander Kandratsenka ◽  
Alec M. Wodtke
Keyword(s):  
Transition State ◽  
Surface Chemistry ◽  
First Principles ◽  
Transition State Theory ◽  
State Theory ◽  
First Principles Calculations ◽  
Theory Application ◽  
Reactive Flux

We present first principles calculations of the reactive flux for thermal recombinative desorption of hydrogen from Cu(111).

Performance of First-Principles-Based Reaction Class Transition State Theory

2016 ◽  
Vol 120 (8) ◽  
pp. 1871-1884 ◽  
Author(s):  
Artur Ratkiewicz ◽  
Lam K. Huynh ◽  
Thanh N. Truong
Keyword(s):  
Transition State ◽  
First Principles ◽  
Transition State Theory ◽  
State Theory

Transition state theory application to ZnO nanocluster sensitivity to H2 gas

Optik ◽  
2020 ◽  
Vol 219 ◽  
pp. 165278 ◽  
Author(s):  
Mudar Ahmed Abdulsattar ◽  
Hasan Mudar Almaroof ◽  
Nooruldeen Mudher Almaroof
Keyword(s):  
Transition State ◽  
Transition State Theory ◽  
State Theory ◽  
Theory Application
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