Vibe Catalysis
Run ASE + UMA adsorption
@Vibe Catalysis Calculate CO adsorption on Cu(111) and compare sites.@Vibe Catalysis Use my uploaded catalyst structure and selected active atoms to calculate and plot CO adsorption.@Vibe Catalysis Compare the CHE reaction energies of CO* to CHO* and CO* to COH* at 0 V vs SHE.
Generate or import catalyst structures, run ASE + UMA adsorption calculations, and compare CO-family hydrogenation with an explicit H2-referenced computational hydrogen electrode energy profile.
Beceri
Bilgiler
- Yetenekler
- Local computation, Scientific visualization
- Geliştirici
- Aoni Xu
- Kategori
- Developer Tools
- Sürüm
- 1.3.0