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Rational Design Of Non-Noble Metal Intermetallic Compounds With Tunable Surface And Catalytic Chemistry Via Combined Computational And Experimental Method, Yuanjun Song
Doctoral Dissertations
This study focuses upon understanding and rationally tuning the surface reactivity towards C, H, and O of non-noble metal intermetallic compounds (IMCs) catalysts in olefin production and hydrocarbons reforming reactions. In these reactions, different degrees of surface reactivity towards C, H, and O are required to achieve high activity and selectivity as well as stability. A combined computational and experimental method was performed to build this understanding how to rationally design catalysts. Investigations based on quantum chemical calculations indicate surface reactivity towards C, H, and O is a function of element size of constituent elements as well as bulk and …
Theoretical Modeling Of Metallic Compounds With Versatile Properties By Combining First-Principles Calculations And Global Structure Prediction Algorithms, Jinseon Park
Doctoral Dissertations
Improving the target properties of existing materials or finding new materials with enhanced functionality for practical applications is at the heart of the materials research. In this respect, the first-principles approaches, which have been successfully integrated into modern high- performance computers, have become an indispensable part of the materials research, providing a better understanding of existing materials and guidance on the design of new materials. Using state-of-the-art computational/theoretical approaches that couple global structure prediction with ab initio density functional theory calculations, we investigate structural and electronic properties of CsxO [cesium oxides], Li1+xMn2O4 [lithium …