Vibe CatalysisCalculate CO adsorption on Cu(111) and compare sites.Vibe CatalysisUse my uploaded catalyst structure and selected active atoms to calculate and plot CO adsorption.Vibe CatalysisCompare 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.