Applications of Computational Chemistry to Designing Materials and Microstructure in Fuel Cell Technologies

Abstract

Our recent applications of computational chemistry methods to practical issues in fuel cell technologies are reviewed in the manuscript; i.e., degradation of polymer electrolyte and platinum catalyst in a polymer electrolyte fuel cell (PEFC), development of platinum alternative catalyst for low temperature fuel cells, sulfur poisoning and microstructure optimization of solid oxide fuel cell anode. As degradation issues in PEFC, degradation mechanisms of polymer electrolyte from side chain and platinum dissolution from catalyst surface are clarified by using a density functional method. A novel metal-organic framework as a potential platinum alternative catalyst is studied and the ethanol oxidation pathway over the catalyst is clarified. Then the importance of subsurface sulfur to understand the experimentallyobserved cell performance decrease by the sulfur impurity is pointed out. Finally, a microstructure-based index for designing microstructure with better overpotential characteristics is discussed on the basis of simulation data obtained for a number of different microstructures.

First-principles study of oxygen coverage effect on hydrogen oxidation on Ni(111) surface

“…Hydrogen and carbon monoxide derived from hydrocarbons are the typical fuel of SOFC. The understanding of oxidation reactions from these fuels is one of the focuses of anode research for the material design of high catalytic activity [2][3][4][5][6][7][8][9]. Ni-yttria-stabilized zirconia (Ni-YSZ) is the most widely used anode material for current SOFC.…”

Oriented-Attachment- and Defect-Dependent PbTe Quantum Dots Growth: Shape Transformations Supported by Experimental Insights and DFT Calculations

“…Group IV–VI semiconductor compounds represent an interesting field of study not only for a variety of technological applications but also from the theoretical point of view. − These IV–VI semiconductor families have been extensively studied over the past decades due to their tunable properties, which is of particular interest. , In this sense, theoretical data are necessary for predicting size, shape, and stability of the group IV–VI semiconductor compounds. − …”

C14–22 n-Alkanes in Soil from the Freetown Layered Intrusion, Sierra Leone: Products of Pt Catalytic Breakdown of Natural Longer Chain n-Alkanes?

“…The initial study reported here did not find Pt(OH) or Pt(OH) 2 to have a strong effect on the structure of nC 31 (e.g., Figure 6g). Pt 4+ (H 2 O) 2 (OH) 4 , appears to be more effective and was selected for the ab initio calculations on the basis of a low desorption energy, thermodynamic stability, and the ability to dissolve platinum nanoparticles [46], a situation compatible with the platinum assays for the Freetown studies.…”