. 2019 May 22;9(6):5645–5650. doi: 10.1021/acscatal.9b00721

Table 1. Intrinsic Free-Energy Barriers (kJ/mol) of Ethene Desorption and C–C Coupling in [(ethene)_x-Ni-ethyl]⁺ Species in SSZ-24 Zeolite, Obtained from DFT-MD Simulations at 120 °C (Sections S2.7 and S2.8).

	[ethene-Ni-ethyl]⁺	[(ethene)₂-Ni-ethyl]⁺	[(ethene)₃-Ni-ethyl]⁺
C–C coupling	77	37	76
ethene desorption	72	54	20

Table 1. Intrinsic Free-Energy Barriers (kJ/mol) of Ethene Desorption and C–C Coupling in [(ethene)x-Ni-ethyl]+ Species in SSZ-24 Zeolite, Obtained from DFT-MD Simulations at 120 °C (Sections S2.7 and S2.8).