The Reaction NCN + H2: Quantum Chemical Calculations, Role of 1NCN Chemistry, and 3NCN Absorption Cross Section

2020 ◽  
Vol 124 (23) ◽  
pp. 4632-4645
Author(s):  
Nancy Faßheber ◽  
Lars Bornhorst ◽  
Sebastian Hesse ◽  
Yasuyuki Sakai ◽  
Gernot Friedrichs
Keyword(s):  
Quantum Chemical Calculations ◽  
Cross Section ◽  
Absorption Cross Section ◽  
Quantum Chemical ◽  
Absorption Cross

The role of Cr3+ and Cr4+ in emission brightness enhancement and sensitivity improvements of NIR-emitting Nd3+/Er3+ ratiometric luminescence thermometers

2021 ◽  
Author(s):  
Wojciech Piotrowski ◽  
Linda Dalipi ◽  
Rafal Szukiewicz ◽  
Benoit Fond ◽  
Miroslav Dramićanin ◽  
...  
Keyword(s):  
Cross Section ◽  
Absorption Cross Section ◽  
Absorption Cross ◽  
Brightness Enhancement

Despite the numerous advantages of lanthanide based luminescent thermometers, a major limitation is the limited brightness associated with the low absorption cross section of the 4f-4f transitions. In this paper,...

scholarly journals Photoelectric absorption cross section of silicon near the bandgap from room temperature to sub-Kelvin temperature

AIP Advances ◽  
2021 ◽  
Vol 11 (2) ◽  
pp. 025120
Author(s):  
C. Stanford ◽  
M. J. Wilson ◽  
B. Cabrera ◽  
M. Diamond ◽  
N. A. Kurinsky ◽  
...  
Keyword(s):  
Cross Section ◽  
Absorption Cross Section ◽  
Room Temperature ◽  
Absorption Cross ◽  
Photoelectric Absorption

scholarly journals Ultraviolet Absorption Cross-Sections of Ammonia at Elevated Temperatures for Nonintrusive Quantitative Detection in Combustion Environments

2021 ◽  
pp. 000370282199044
Author(s):  
Wubin Weng ◽  
Shen Li ◽  
Marcus Aldén ◽  
Zhongshan Li
Keyword(s):  
Cross Section ◽  
Cross Sections ◽  
Absorption Cross Section ◽  
Elevated Temperatures ◽  
Uv Absorption ◽  
Energy Utilization ◽  
Quantitative Detection ◽  
Absorption Cross ◽  
Hot Gas

Ammonia (NH3) is regarded as an important nitrogen oxides (NOx) precursor and also as an effective reductant for NOx removal in energy utilization through combustion, and it has recently become an attractive non-carbon alternative fuel. To have a better understanding of thermochemical properties of NH3, accurate in situ detection of NH3 in high temperature environments is desirable. Ultraviolet (UV) absorption spectroscopy is a feasible technique. To achieve quantitative measurements, spectrally resolved UV absorption cross-sections of NH3 in hot gas environments at different temperatures from 295 K to 590 K were experimentally measured for the first time. Based on the experimental results, vibrational constants of NH3 were determined and used for the calculation of the absorption cross-section of NH3 at high temperatures above 590 K using the PGOPHER software. The investigated UV spectra covered the range of wavelengths from 190 nm to 230 nm, where spectral structures of the [Formula: see text] transition of NH3 in the umbrella bending mode, v2, were recognized. The absorption cross-section was found to decrease at higher temperatures. For example, the absorption cross-section peak of the (6, 0) vibrational band of NH3 decreases from ∼2 × 10−17 to ∼0.5 × 10−17 cm2/molecule with the increase of temperature from 295 K to 1570 K. Using the obtained absorption cross-section, in situ nonintrusive quantification of NH3 in different hot gas environments was achieved with a detection limit varying from below 10 parts per million (ppm) to around 200 ppm as temperature increased from 295 K to 1570 K. The quantitative measurement was applied to an experimental investigation of NH3 combustion process. The concentrations of NH3 and nitric oxide (NO) in the post flame zone of NH3–methane (CH4)–air premixed flames at different equivalence ratios were measured.

scholarly journals Role of redox-inactive metals in controlling the redox potential of heterometallic manganese–oxido clusters

2021 ◽  
Author(s):  
Keisuke Saito ◽  
Minesato Nakagawa ◽  
Manoj Mandal ◽  
Hiroshi Ishikita
Keyword(s):  
Photosystem Ii ◽  
Redox Potential ◽  
Quantum Chemical Calculations ◽  
Catalytic Reaction ◽  
Quantum Chemical ◽  
Ionic Radius ◽  
Redox Potentials ◽  
Oxygen Evolving ◽  
Highest Occupied Molecular Orbitals

AbstractPhotosystem II (PSII) contains Ca2+, which is essential to the oxygen-evolving activity of the catalytic Mn4CaO5 complex. Replacement of Ca2+ with other redox-inactive metals results in a loss/decrease of oxygen-evolving activity. To investigate the role of Ca2+ in this catalytic reaction, we investigate artificial Mn3[M]O2 clusters redox-inactive metals  [M] ([M]  = Mg2+, Ca2+, Zn2+, Sr2+, and Y3+), which were synthesized by Tsui et al. (Nat Chem 5:293, 2013). The experimentally measured redox potentials (Em) of these clusters are best described by the energy of their highest occupied molecular orbitals. Quantum chemical calculations showed that the valence of metals predominantly affects Em(MnIII/IV), whereas the ionic radius of metals affects Em(MnIII/IV) only slightly.

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