Carbon Dioxide Insertion into Diamines: A Computational Study of Solvent Effects

ChemSusChem ◽  
2012 ◽  
Vol 5 (10) ◽  
pp. 1967-1973 ◽  
Author(s):  
Wilhelm A. Eger ◽  
Alexander Genest ◽  
Bernhard Rieger ◽  
Notker Rösch
Keyword(s):  
Carbon Dioxide ◽  
Solvent Effects ◽  
Computational Study

scholarly journals How bulk and surface properties of Ti4SiC3, V4SiC3, Nb4SiC3 and Zr4SiC3 tune reactivity: A computational study

2021 ◽  
Author(s):  
Matthew Quesne ◽  
C. Richard A. Catlow ◽  
Nora Henriette De Leeuw
Keyword(s):  
Carbon Dioxide ◽  
Transition Metal ◽  
Surface Properties ◽  
In Silico ◽  
Computational Study ◽  
Max Phase ◽  
Early Transition Metal ◽  
Silicon Carbides ◽  
Carbon Dioxide Hydrogenation ◽  
Early Transition

We present several in silico insights into the MAX-phase of early transition metal silicon carbides and explore how these affect carbon dioxide hydrogenation. Periodic desity functional methodology is applied to...

Analysis of Avoided Carbon-Dioxide Due to Photovoltaic and Wind Turbine Technologies Displacing Electrical Peaking Facilities

2009 ◽  
Author(s):  
Jarod C. Kelly ◽  
Deepak Sivaraman ◽  
Gregory A. Keoleian
Keyword(s):  
Carbon Dioxide ◽  
Renewable Energy ◽  
Carbon Dioxide Emissions ◽  
Computational Study ◽  
San Antonio ◽  
Carbon Dioxide Emission ◽  
Renewable Energy Technologies ◽  
Energy Technologies ◽  
The Impact ◽  
Renewable Technology

Many studies that examine the impact of renewable energy installations on avoided carbon-dioxide utilize national, regional or state averages to determine the predicted carbon-dioxide offset. The approach of this computational study was to implement a dispatching strategy in order to determine precisely which electrical facilities would be avoided due to the installation of renewable energy technologies. This study focused on a single geographic location for renewable technology installation, San Antonio, Texas. The results indicate an important difference between calculating avoided carbon-dioxide when using simple average rates of carbon-dioxide emissions and a dispatching strategy that accounts for the specific electrical plants used to meet electrical demands. The avoided carbon-dioxide due to renewable energy technologies is overestimated when using national, regional and state averages. This occurs because these averages include the carbon-dioxide emission factors of electrical generating assets that are not likely to be displaced by the renewable technology installation. The study also provides a comparison of two specific renewable energy technologies: photovoltaics (PV) and wind turbines. The results suggest that investment in PV is more cost effective for the San Antonio location. While the results are only applicable to this location, the methodology is useful for evaluating renewable technologies at any location.

Base initiated depolymerization of polycarbonates to epoxide and carbon dioxide co-monomers: a computational study

2013 ◽  
Vol 15 (6) ◽  
pp. 1578 ◽  
Author(s):  
Donald J. Darensbourg ◽  
Andrew D. Yeung ◽  
Sheng-Hsuan Wei
Keyword(s):  
Carbon Dioxide ◽  
Computational Study

Experimental and computational study of solvent effects on one- and two-photon absorption spectra of chlorinated harmines

2015 ◽  
Vol 17 (18) ◽  
pp. 12090-12099 ◽  
Author(s):  
Dalibor Hršak ◽  
Lotte Holmegaard ◽  
Anton S. Poulsen ◽  
Nanna H. List ◽  
Jacob Kongsted ◽  
...  
Keyword(s):  
Absorption Spectra ◽  
Solvent Effects ◽  
Computational Study ◽  
Photon Absorption ◽  
Two Photon Absorption ◽  
Two Photon ◽  
Acetonitrile Solutions

We present a combined experimental and computational study of one- and two-photon absorption spectra of protonated chloroharmines in aqueous and acetonitrile solutions.

scholarly journals A computational study of the competing reaction mechanisms of the photo-catalytic reduction of CO2 on anatase(101)

2016 ◽  
Vol 18 (36) ◽  
pp. 25010-25021 ◽  
Author(s):  
Chung Man Ip ◽  
Alessandro Troisi
Keyword(s):  
Carbon Dioxide ◽  
Density Functional Theory ◽  
Reaction Mechanisms ◽  
Density Functional ◽  
Catalytic Reduction ◽  
Computational Study ◽  
Density Functional Theory Calculations ◽  
Reaction Pathways ◽  
Functional Theory ◽  
Reduction Of Co2

Three reaction pathways for the photocatalytic reduction of carbon dioxide to methane are investigated with density functional theory calculations.

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