화학공학소재연구정보센터
Applied Surface Science, Vol.324, 76-81, 2015
Theoretical study of support effect of Au catalyst for glucose oxidation of alkaline fuel cell anode
We theoretically analyzed the glucose oxidation reaction mechanism and reaction activity of Au catalyst supported by carbon (graphite(0 0 0 1), (1 0 (1) over bar 0), and (1 1 (2) over bar 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(1 1 (2) over bar 0) and SnO2(1 1 0) systems. The catalytic activity for glucose oxidation reaction over Au supported by graphite(1 0 (1) over bar 0) and (1 1 (2) over bar 0) is alculated 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. (C) 2014 Elsevier B.V. All rights reserved.