tutorial for catalysis tool (1) select (2) depress
TRANSCRIPT
![Page 1: Tutorial for Catalysis tool (1) Select (2) Depress](https://reader033.vdocuments.us/reader033/viewer/2022051400/55146ba5550346b0158b4dae/html5/thumbnails/1.jpg)
Tutorial for Catalysis tool
(1) Select
(2) Depress
![Page 2: Tutorial for Catalysis tool (1) Select (2) Depress](https://reader033.vdocuments.us/reader033/viewer/2022051400/55146ba5550346b0158b4dae/html5/thumbnails/2.jpg)
The Catalysis tool is about finding the energy barrier for a reaction.This reaction can be the dissociation of a molecule into two parts or the dragging of an atom or a molecule on a surface.
In other words, it is about quantum optimization of non-equilibrium states.
![Page 3: Tutorial for Catalysis tool (1) Select (2) Depress](https://reader033.vdocuments.us/reader033/viewer/2022051400/55146ba5550346b0158b4dae/html5/thumbnails/3.jpg)
Dissociation / recombination of O2 in vacuum
1.2 Å4.8 Å
8 eV
O2 (g) = 1.207 Å Optimized here: 1.236 Å
![Page 4: Tutorial for Catalysis tool (1) Select (2) Depress](https://reader033.vdocuments.us/reader033/viewer/2022051400/55146ba5550346b0158b4dae/html5/thumbnails/4.jpg)
mSG= Cm
1.2 Å2.7 Å
Dissociation / recombination of O2 on Pt(111)
![Page 5: Tutorial for Catalysis tool (1) Select (2) Depress](https://reader033.vdocuments.us/reader033/viewer/2022051400/55146ba5550346b0158b4dae/html5/thumbnails/5.jpg)
![Page 6: Tutorial for Catalysis tool (1) Select (2) Depress](https://reader033.vdocuments.us/reader033/viewer/2022051400/55146ba5550346b0158b4dae/html5/thumbnails/6.jpg)
~ 1 eV
The barrier to the dissociation/recombination of O2, which is ~ 8eV in vacuum
reduces to ~1 eV for this dissociation path on Pt.
![Page 7: Tutorial for Catalysis tool (1) Select (2) Depress](https://reader033.vdocuments.us/reader033/viewer/2022051400/55146ba5550346b0158b4dae/html5/thumbnails/7.jpg)
End of Catalysis tool tutorial