Methanol synthesis from catalytic recycling of CO2 is one viable route to produce fuel and a stock chemical greenhouse gas. Herein, hydrogenation CH3OH investigated with density functional theory calculations combined mean-field microkinetic modeling. The model explores the direct for (HCOOH route) competing reverse water-gas shift (RWGS) reaction. predicted temperature dependence turnover freq...

Tunable narrowband mid-infrared radiation from 3.25 to 4.4 micrometers is generated by a compact fiber-coupled, difference-frequency-based spectroscopic source. A 20-mW external cavity diode laser (with a tuning range from 814 to 870 nm) and a 50-mW distributed-Bragg-reflector diode-laser-seeded ytterbium-doped fiber amplifier operating at 1083 nm are difference-frequency mixed in a multi-grati...

The most intriguing question related to the chemical evolution of protoplanetary disks is the genesis of pre-biotic organic molecules in the planet-forming zone. In this contribution we briefly review current observational knowledge of physical structure and chemical composition of disks and discuss whether organic molecules can be present in large amounts at the verge of planet formation. We p...

introduction:owing to its favorable radionuclidic characteristics, such as tl/2 = 6.73 day and eβ (max) = 497 kev and ease of its large-scale production using medium flux research reactors, lutetium-177 (177lu) is an attractive radionuclide for various therapeutic applications. no carrier added (nca) 177lu was obtained by thermal neutron bombardment (4×1013n/cm2.s) of 176yb target through 176yb...

We present a range-separated linear-response time-dependent density-functional theory (TDDFT) which combines a density-functional approximation for the short-range response kernel and a frequency-dependent second-order Bethe-Salpeter approximation for the long-range response kernel. This approach goes beyond the adiabatic approximation usually used in linear-response TDDFT and aims at improving...

We have detected C91α (8.5891 GHz) emission toward 4 ultra-compact H ii regions (UCHs; W49G, J, L & C) in the W49 North massive star forming region with the Very Large Array (VLA) at 3 resolution. No carbon line emission was detected toward UCHs W49F, A, O, S and Q at this frequency to a 3σ level of 2 mJy. We also observed the same region in the C75α line (15.3 GHz) with no detection at a 3σ le...

We use density functional theory (DFT) calculations to investigate the mechanism of CO2 hydrogenation to methanol on a reduced ceria (110) catalyst, which has previously been shown to activate CO2. Two reaction channels to methanol are identified: (1) COOH pathway via a carboxyl intermediate and (2) HCOO pathway via a formate intermediate. While formaldehyde (H2CO) appears to be the key interme...

Abundances for CO, CS, NH3, H2CO, C3H2, and N2H + and upper limits for the abundances of CO and HCO are derived for gas within the Bok globule B68 using our own BIMA array data, single-dish data from the literature, and Monte Carlo radiative transfer models. B68 has had its density structure well determined, removing a major uncertainty from abundance determinations. All abundances for B68 are ...