Theoretical study of support effect of Au catalyst for glucose oxidation of alkaline fuel cell anode

Highlights: • The catalytic activity of Au in alkaline solution is studied theoretically. • Carbon and oxide materials are used to estimate support effect for glucose oxidation. • The glucose oxidation on SnO₂(1 1 0) supported Au catalyst shows high activity. • The charge transfer from Au catalyst to support materials is dominant. - Abstract: We theoretically analyzed the glucose oxidation reaction mechanism and reaction activity of Au catalyst supported by carbon (graphite(0 0 0 1), (101^¯0), and (112^¯0)) and oxide (ZrO₂(1 1 1) and SnO₂(1 1 0)) in alkaline solution environment by using density functional theory method. We observed large stabilization of Au catalyst on support materials due to the electron transfer in the case of graphite(112^¯0) and SnO₂(1 1 0) systems. The catalytic activity for glucose oxidation reaction over Au supported by graphite(101^¯0) and (112^¯0) is calculated to be low in comparison with those of unsupported system. We found that SnO₂(1 1 0) supported Au catalyst shows high activity toward the glucose oxidation. One of the main factors for the observed high catalytic activity is charge transfer from Au catalyst to support materials. When the atomic charge of Au catalyst becomes positive by the support effect, the activity of glucose oxidation reaction on Au catalyst is improved