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Proton Transfer In Molten Lithium Carbonate: Mechanism And Kinetics By Density Functional Theory Calculations, Xueling Lei, Kevin Huang, Changyong Qin
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 …
Suspended Graphene-Based Gas Sensor With 1-Mw Energy Consumption, Jong-Hyun Kim, Qin Zhou, Jiyoung Chang
Suspended Graphene-Based Gas Sensor With 1-Mw Energy Consumption, Jong-Hyun Kim, Qin Zhou, Jiyoung Chang
Department of Mechanical and Materials Engineering: Faculty Publications
This paper presents NH3 sensing with ultra-low energy consumption for fast recovery and a graphene sheet based on a suspended microheater. Sensitivity and repeatability are important characteristics of functional gas sensors embedded in mobile devices. Moreover, low energy consumption is an essential requirement in flexible and stretchable mobile electronics due to their small dimension and fluctuating resistivity during mechanical behavior. In this paper, we introduce a graphene-based ultra-low power gas detection device with integration of a suspended silicon heater. Dramatic power reduction is enabled by a duty cycle while not sacrificing sensitivity. The new oscillation method of heating improves …