Activation energies estimated from experiments and from DFT calculations, along with reaction orders.

	E A/kJ mol−1 (/eV)
	Pd	Cu	Cu5Pd
Experiment	99.5	60.8	42.7
DFT: N–O	100.2a	59.8	47.9
DFT: CO + O	100.1b	60.9	34.1
Reaction order
P NO	—	−0.27	−0.02
P CO	—	1.93	0.44

^aNO dissociation at the step of Pd(511).¹⁶

^bCO oxidation on Pd(111).¹⁶