Table 2. Calculated ZPE-Corrected Activation Energies (E_a) and Reaction Energies (E_r) for the Elementary Steps.

	elementary steps	ZPE-corrected Ea (eV)	ZPE-corrected Er (eV)
R1	CO2 + * ↔ CO + O	0.45	–0.98
R2	CO + * ↔ C + O	2.74	0.93
R3	CO + H ↔ COH	1.27	0.71
R4	CO + H ↔ HCO	1.35	1.21
R5	COH + H ↔ HCOH	1.31	1.07
R6	COH ↔ C + OH	1.68	0.55
R7	HCO + H ↔ CH2O	0.70	0.51
R8	HCO + H ↔ HCOH	0.69	0.56
R9	HCO + * ↔ CH + O	1.17	–0.49
R10	CH2O + H ↔ CH2OH	0.75	0.27
R11	CH2O + H ↔ CH3O	0.74	0.37
R12	CH2O + * ↔ CH2 + O	0.95	–0.64
R13	HCOH + * ↔ CH + OH	0.47	–0.72
R14	HCOH + H ↔ CH2OH	0.59	0.21
R15	CH2OH ↔ CH2 + OH	0.75	–0.58
R16	CH3O + * ↔ CH3 + O	1.12	–0.64
R17	C + H ↔ CH	0.67	–0.20
R18	CH + H ↔ CH2	0.64	0.36
R19	CH2 + H ↔ CH3	0.63	0.38
R20	CH3 + H ↔ CH4	0.45	0.23
R21	CO2 + H ↔ COOH	0.72	–0.03
R22	COOH + * ↔ CO + OH	0.36	–0.62
R23	COOH + H ↔ HCOOH	1.34	0.51
R24	HCOOH + * ↔ HCO + OH	0.42	0.09
R25	HCOOH + H ↔ H2COOH	0.36	0.13
R26	H2COOH + * ↔ CH2O + OH	0.44	0.00
R27	CO2 + H ↔ HCOO	0.69	–0.13
R28	HCOO + * ↔ HCO + O	1.27	0.37
R29	HCOO + H ↔ HCOOH	0.87	0.61
R30	HCOO + H ↔ H2COO	2.24	1.56
R31	H2COO + H ↔ H2COOH	0.53	–0.35
R32	CH2OH + H ↔ CH3OH	0.73	0.15
R33	CH3O + H ↔ CH3OH	0.78	0.05
R34	CH3OH ↔ CH3+OH	1.67	–0.35
R35	O + H ↔ OH	0.80	0.33
R36	OH + H ↔ H2O	0.78	0.01
R37	OH + OH ↔ H2O + O	0.33	–0.32
R38	CO2 + OH ↔ COOH + O	0.10	–0.36
R39	CO2 + H2O ↔ HCOO + OH	1.49	–0.14
R40	CO2 + H2O ↔ COOH + OH	0.43	–0.04
R41	CO2 + OH ↔ HCOO + O	1.51	–0.46
R42	COOH + H ↔ COHOH	0.70	0.51
R43	COHOH ↔ COH + OH	0.73	–0.43
R44	CO + H2O ↔ COH + OH	1.01	0.69
R45	CO + CO ↔ CO2 + C	2.92	1.90
R46	CO + COOH ↔ CO2 + COH	0.74	0.73
R47	CO + HCOO ↔ CO2 + COH	0.94	0.83
R48	CO + OH ↔ O + HCO	1.87	0.88
R49	CO + H2O ↔ OH + HCO	1.63	1.20
R50	HCOO + HCO ↔ HCOOH + CO	0.35	–0.61
R51	HCOO + HCO ↔ H2COO + CO	0.95	0.35
R52	HCOOH + HCO ↔ H2COOH + CO	0.42	–0.62
A1	CH4 ↔ CH4(g) + *	0.20	0.20
A2	CH3OH ↔ CH3OH(g) + *	0.67	0.67
A3	CO ↔ CO(g) + *	2.28	2.28
A4	CH2O ↔ CH2O(g) + *	1.19	1.19
A5	HCOOH ↔ HCOOH(g) + *	0.79	0.79
A6	H2O ↔ H2O(g) + *	0.53	0.53
A7	CO2(g) + * ↔ CO2	0.00	–0.33
A8	H2(g) + * ↔ H + H	0.01	–0.58
D1	H(top)+ * ↔ H(hollow) + *	0.03	–0.36