W. Nicholas Delgass

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The development of predictive models is a time consuming, knowledge intensive, iterative process where an approximate model is proposed to explain experimental data, the model parameters that best fit the data are determined and the model is subsequently refined to improve i c m t s o A c r ©
Operando X-ray absorption experiments and density functional theory (DFT) calculations are reported that elucidate the role of copper redox chemistry in the selective catalytic reduction (SCR) of NO over Cu-exchanged SSZ-13. Catalysts prepared to contain only isolated, exchanged Cu(II) ions evidence both Cu(II) and Cu(I) ions under standard SCR conditions(More)
The relationships among the macroscopic compositional parameters of a Cu-exchanged SSZ-13 zeolite catalyst, the types and numbers of Cu active sites, and activity for the selective catalytic reduction (SCR) of NOx with NH3 are established through experimental interrogation and computational analysis of materials across the catalyst composition space.(More)
A hybrid hydrogen-carbon (H(2)CAR) process for the production of liquid hydrocarbon fuels is proposed wherein biomass is the carbon source and hydrogen is supplied from carbon-free energy. To implement this concept, a process has been designed to co-feed a biomass gasifier with H(2) and CO(2) recycled from the H(2)-CO to liquid conversion reactor. Modeling(More)
We have estimated sun-to-fuel yields for the cases when dedicated fuel crops are grown and harvested to produce liquid fuel. The stand-alone biomass to liquid fuel processes, that use biomass as the main source of energy, are estimated to produce one-and-one-half to three times less sun-to-fuel yield than the augmented processes. In an augmented process,(More)
For a successful large scale implementation of biomass-to-liquid fuel for transportation, it is imperative that production of liquid fuel from biomass be maximized. For this purpose, synergistic processes using energy from sustainable carbon-free energy sources are needed. In this paper, we present such novel integrated processes that, when compared to the(More)
The water-gas shift (WGS) reaction rate per total mole of Au under 7% CO, 8.5% CO(2), 22% H(2)O, and 37% H(2) at 1 atm for Au/Al(2)O(3) catalysts at 180 °C and Au/TiO(2) catalysts at 120 °C varies with the number average Au particle size (d) as d(-2.2±0.2) and d(-2.7±0.1), respectively. The use of nonporous and crystalline, model Al(2)O(3) and TiO(2)(More)
We present a density functional theory (DFT) study of propene, 1-hexene, and 3-hexene protonation over representative H-ZSM-5 clusters to give covalent alkoxide intermediates. The influence of cluster size, olefin carbon number, olefin conformation, proton siting, aluminum siting, and bonding configuration (primary vs secondary) of the alkoxide intermediate(More)
Au/TiO(2) catalysts used in the water-gas shift (WGS) reaction at 120 °C, 7% CO, 22% H(2)O, 9% CO(2), and 37% H(2) had rates up to 0.1 moles of CO converted per mole of Au per second. However, the rate per mole of Au depends strongly on the Au particle size. The use of a nonporous, model support allowed for imaging of the active catalyst and a precise(More)