Table 1 Results of DFT calculations.

Composition	Structure	Δ (eV)^a	E_tot (eV)^b	Contact to TiO₂	Δ′ (eV)^a	E_tot′ (eV)^b	E_ads (eV)^c
Au₆₀Rh₁₉	Rh_coreAu_shell	−5.25	−290.58	Through Au	−3.83	−3119.42	−3.39
Au₅₀Rh₂₉	Rh_coreAu_shell	−4.48	−324.53	Through Au	−2.15	−3153.38	−3.45
	Janus	2.67	−317.38	Through Au	5.96	−3145.47	−2.64
		2.67	−317.38	Through Rh	−1.51	−3152.79	−9.96
		3.49	−316.56	Through both	4.45	−3146.84	−4.83
	Rh_ballAu_cup	0.33	−319.72	Through Au	3.36	−3147.92	−2.76
				Through Rh	−3.31	−3154.59	−9.43
				Through both	−0.96	−3151.31	−6.14
Au₄₅Rh₃₄	Janus	3.56	−333.85	Through Au	7.50	−3161.63	−2.32
Au₄₅Rh₃₄	Janus	3.56	−333.85	Through Rh	0.12	−3169.01	−9.71
Au₄₁Rh₃₈	Rh_ballAu_cup	−1.69	−352.99	Through Au	0.36	−3181.67	−3.23
				Through Rh	−2.82	−3184.85	−6.41
				Through both	−0.25	−3183.65	−5.21
Au₁₉Rh₆₀	Au_coreRh_shell	26.02	−401.67	Through Rh	23.18	−3238.74	−11.62

^aMixing energies for free (Δ) and supported (Δ′) clusters; ^bTotal energies for free (E_tot) and supported (E_tot′) clusters; ^cAdsorption energies of supported clusters (E_ads). The lowest (negative) energy values for each stoichiometry are bolded.

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