Table 2. H-Adsorption Energies of Different [111]-Pentlandite Surfaces Calculated via DFT^a.

surface	calc. binding mode	ΔEH, eV	log (j0), A cm–2	involved metal centers
Ni4.5Co4.5S8*	μ1	+0.05	–5.61	Co
Ni3Co6S8*	μ1	+0.04	–3.27	Co
Fe3CoNi5S8	μ1	–0.12	–5.45	Fe
Fe4.5Ni4.5S8	μ1	–0.14	–6.09	Fe
Co9S8	μ2	–0.23	–4.15	Co Co
Fe3Co3Ni3S8	μ2	–0.30	–4.67	Fe Co
Fe1.6Co5.6Ni1.8S8	μ2	–0.31	–5.01	Fe Co
Fe4Co3Ni2S8*	μ2	–0.68	–5.08	Co Co
Fe3Co6S8*	μ2	–0.77	–3.90	Fe Co

^a“*” marks composite compounds.