Table 3. Comparison of DFT, Relative Energy Barriers for the C–H Activation of Propane (ΔΔE_C–H^‡, in kJ mol^–1) with Relative Rates of ReaxFF Reactive MD Simulations of Propane Molecules on Pt(111), Pt(100), and Pt(211) Surfaces^a.

			average product distribution
surface	ΔΔEC–H‡ (DFT)b	relative rate (ReaxFF MD)	reactedc	C3 (propene)	C2	C1
Pt(111)	0.0	1.00	4.2 ± 0.1	1.4 (0.4)	2.8	2.8
Pt(100)	–25.1	1.21	5.2 ± 0.1	1.8 (0.6)	2.2	5.8
Pt(211)	–35.6	1.40	6.0 ± 0.3	1.8 (1.4)	2.8	7.0

^aAverage product distribution (reacted propane molecules and C₃, C₂, and C₁ hydrocarbon species) after five simulation runs of 2 ns each.

^bValues taken from refs (23) and (24).

^cUncertainty estimation by comparing the average values derived from the two largest ensembles, N = 4 and N = 5 simulation runs.