Mechanical Engineering Commons^™

Proton Transfer In Molten Lithium Carbonate: Mechanism And Kinetics By Density Functional Theory Calculations, Xueling Lei, Kevin Huang, Changyong Qin

Faculty Publications

Using static and dynamic density functional theory (DFT) methods with a cluster model of [(Li2CO3)8H]+, the mechanism and kinetics of proton transfer in lithium molten carbonate (MC) were investigated. The migration of proton prefers an inter-carbonate pathway with an energy barrier of 8.0 kcal/mol at the B3LYP/6-31 G(d,p) level, which is in good agreement with the value of 7.6 kcal/mol and 7.5 kcal/mol from experiment and FPMD simulation, respectively. At transition state (TS), a linkage of O–H–O involving O 2p and H 1 s orbitals is formed between two carbonate ions. The calculated trajectory of H indicates that proton has …

Performance Of Solid Oxide Iron-Air Battery Operated At 550°C, Xuan Zhao, Yunhui Gong, Xue Li, Nansheng Xu, Kevin Huang

Faculty Publications

“Metal-air” batteries have garnered much attention in recent years due to their high intrinsic specific energy and use of inexhaustible and storage-free oxygen source -air- for the “metal-oxygen” reaction. In this study, we report theperformance of a new type of all solid-state “iron-air” battery operated at 550°C. The results show that CeO₂ nanoparticles incorporated into the Fe-Fe₃O₄ redox-couple can improve the specific energy (Wh/kg) and round trip efficiency by 15% and 29%, respectively, over the baseline Fe-Fe₃O₄ battery. Use of supported Fe-Fe₃O₄ nanoparticles as the redox couple can increase the …

Synthesis And Characterization Of New Ionic And Mixed Ionic/Electronic Conductors, Kevin Gregory Romito

Theses and Dissertations

In a constantly growing and developing world, there is a great need to develop new forms of clean energy generation. Many solutions have been proposed to ameliorate these global concerns, which include fuel cell technology and new processes for reducing polluting chemicals in the atmosphere. These technologies are still in their infancy and require further development before becoming viable options.

In the case of fuel cells, particularly solid oxide fuel cells, and CO2 separation membranes, there is a need to develop ion conducting materials that are highly efficient, less costly to synthesize, and can perform strongly under many real-world conditions. …