Oil, Gas, and Energy Commons^™

Ab Initio Simulations Of Graphene-Based Nanosensor For Detecting No2 And Li, Ahmed Jama Hassan

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Nanosensors, i.e., sensors based on nanomaterials, have the potential of superior performance owing to their size effect, and can have significant effects on detection of pollutants in the environment. Various nanowires have been used in this context. Here we investigate the possibility of NO2 and Li detection using the quantum conductance change in graphene nanoribbon. Quantum conductance modification in graphene nanoribbon upon NO2/Li adsorption was calculated using ab initio methods. The optimized structures of the adsorbed NO2 indicated two different geometries where either nitrogen or oxygen was closer to the graphene lattice. The former resulted in charge transfer from NO2 …

Ab Initio Simulations Of Hydrogen And Lithium Adsorption On Silicene, Tim H. Osborn

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The energies and temperature-dependent dynamics of hydrogen and lithium chemisorption on a silicon nanosheet, called silicene, were studied using density functional theory and molecular-dynamics (MD) simulations. Silicene has a buckled honeycomb structure, and has been fabricated as suspended monolayer sheets and nanoribbons in recent experiments. We calculated the adsorption energies of hydrogen and lithium on silicene for different adsorption ratios between 3.1% and 100%. The studies will clarify the characteristics of these novel and promising nanomaterials, and pave the way for their applications.

For Hydrogen, the adsorption energy had a maximum of 3.01 eV/H for complete hydrogenation, and decreased by …

Fabrication Of Zinc Oxide Thin Films For Renewable Energy And Sensor Applications, Theresa Y. Hill

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Progress in commercializing renewable energy technologies is being advanced by developments in Zinc Oxide material science. The photovoltaic cell, for example, generates electricity by receiving solar energy into the cell, generating electrons, and simultaneously transporting electrical charge out of the cell. Metals are capable of removing electrical charge but block transmission of sunshine. Glass and plastics are capable of transmitting sunshine but block the removal of electrical charge. Therefore an exterior layer that is both optically transparent and electrically conductive is desirable. Transparent conductive oxides (TCOs) are the ideal material for such applications since they are capable of both functions. …

Sulfur-Tolerant Catalyst For The Solid Oxide Fuel Cell, Bozeman Joe Frank Iii

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JP-8 fuel is easily accessible, transportable, and has hydrogen content essential to solid oxide fuel cell (SOFC) operation. However, this syngas has sulfur content which results in a poisonous hydrogen sulfide that degrades electrochemical activity and causes complete SOFC failure in some cases. The goal is to synthesize and verify a cost-effective, catalyst supported on cerium oxide that either stabilizes ionic conductivity in the presence of hydrogen sulfide and/or is highly sulfur-resistant. After thorough computational analysis, it was concluded that the platinum-copper skin catalyst was the most cost-effective, sulfur-resistant catalyst. Experimental synthesis of copper, platinum, and platinum-copper skin catalysts supported …