To recycle ethylene glycol (HOCH2CH2OH) fuel in alkaline fuel cells, active and selective catalysts for partially oxidizing HOCH2CH2OH to glycolic acid (HOCH2COOH) and oxalic acid ((COOH)(2)) are required at the anode; in other words, complete oxidation of HOCH2CH2OH to CO2 prevents ethylene glycol recycling. We investigate catalyst activity and selectivity for oxidizing HOCH2CH2OH to HOCH2COOH on Fe(0 0 1), Co(0 001), and Ni(1 1 1) via first-principles calculations. We calculate the oxidation reaction path from HOCH2CH2OH to HOCH2COOH without C-C bond dissociation to avoid CO2 generation. Partial oxidation of HOCH2CH2OH to HOCH2COOH without C-C bond dissociation proceeds as follows: O-H bond dissociation of HOCH2CH2OH to generate HOCH2CH2O; C-H bond dissociation of HOCH2CH2O to generate HOCH2CHO; C-H bond dissociation of HOCH2CHO to generate HOCH2CO; and O-H addition to HOCH2CO to generate HOCH2COOH. The activation energies for O-H bond dissociation of HOCH2CH2OH and C-H bond dissociation of HOCH2CH2O and HOCH2CHO on Fe(0 0 1) are 20.2, 22.8, and 35.2 kcal/mol, respectively, which are the lowest of the three surfaces. Thus, Fe(0 01) is most active. To determine the selectivity, we compare the bond dissociation activation energies. The activation energies for C-C bond dissociation of HOCH2CH2OH and HOCH2CH2O on Fe(0 01) (66.7 and 39.5 kcal/mol, respectively) are higher than those for O-H bond dissociation of HOCH2CH2OH (20.2 kcal/mol) and C-H bond dissociation of HOCH2CH2O (22.8 kcal/mol), implying that the O-H bond of HOCH2CH2OH and C-H bond of HOCH2CH2O dissociate before the C-C bond dissociation during oxidation on Fe(0 0 1). In contrast, the activation energies for C-H and C-C bond dissociation of HOCH2CHO (35.2 and 32.8 kcal/mol, respectively) are similar. The C-H and C-C bonds therefore dissociate during HOCH2CHO oxidation. On Co(0 0 0 1) and Ni(1 1 1), the activation energies for C-C bond dissociation of HOCH2CH2O and HOCH2CHO are lower than those for their C-H bond dissociation. Therefore, Fe(0 0 1) is more active and selective than Co(0 0 01) and Ni(1 1 1) for the partial oxidation of HOCH2CH2OH to HOCH2COOH. (C) 2018 Elsevier Inc. All rights reserved.