Electron transfers in a TiO2-containing MOR zeolite: synthesis of the nanoassemblies and application using a probe chromophore molecule

2014 ◽  
Vol 16 (26) ◽  
pp. 13145-13155 ◽  
Author(s):  
A. Legrand ◽  
A. Moissette ◽  
M. Hureau ◽  
S. Casale ◽  
P. Massiani ◽  
...  
Keyword(s):  
Conduction Band ◽  
Guest Molecule ◽  
Zeolite Synthesis ◽  
Conductive Material ◽  
Electron Transfers

Ionization of a guest molecule occluded in a TiO2-containing zeolite and electron transfers to the conduction band of the conductive material placed nearby.

Electron transfers in graphitized HZSM-5 zeolite

2020 ◽  
Author(s):  
Alain Moissette ◽  
Isabelle Gener-Batonneau ◽  
Matthieu Hureau ◽  
Ludovic Pinard ◽  
Hervé Vezin ◽  
...  
Keyword(s):  
Guest Molecule ◽  
Zeolite P ◽  
Electron Transfers

In the present work, we report the electron transfers occurring after ionization of the guest molecule of t-stilbene incorporated in graphitized HZSM-5 zeolite and we compare these results with the...

Conformational Stability, FMO, NMR, MEP and NBO Analysis of 2,5-Di-methyl-2,5-bis(methylthio)-1,4-dithiane and Dimethoxy compounds by DFT Approach

2021 ◽  
Vol 17 ◽  
Author(s):  
Nasrin Masnabadi
Keyword(s):  
Computational Methods ◽  
Electrostatic Potential ◽  
Conformational Stability ◽  
Nbo Analysis ◽  
Dft Methods ◽  
Geometrical Properties ◽  
Stereoelectronic Effect ◽  
Nmr Parameters ◽  
Electron Transfers ◽  
Stability Energy

Abstract: Conformational behaviors of 2,5-dimethoxy-2,5-dimethyl-1,4-dithiane (compound 1) and 2,5-dimethyl-2,5-bis (methylthio)-1,4-dithiane (compound 2) investigated by computational methods including B3LYP/6-311+G** and M06-2X/6-311+G** levels of theory and NBO analysis. The stereoelectronic effect of axial, axial (ax, ax) and equatorial, equa-torial (eq, eq) conformations were studied using NBO analysis. Using NBO analysis, the values of the stereoelectronic effects were calculated through the energy of stability associated with the electron transfers of compounds 1 and 2. The results showed that the eq, eq conformations of the studied compounds were more stable than their corresponding ax, ax conformations, and LP2X→σS1-C2 and LP2S→σ*C2-X electron transfers play important roles in the conformational be-havior of the studied compounds. The main purpose of the present work was to study the effects of stereoelectronic inter-actions and steric on the conformational superiority of the di-methoxy (compound 1) and di-thiomethyl compounds (com-pound 2). Thus, the values of resonance stability energy, non-diagonal elements, and orbital populations were investigated. Also, active electrophilic and nucleophilic centers were identified using fronting orbitals analysis obtained by DFT methods. The electrostatic potential maps of the title compounds were investigated at the B3LYP/6-311+G* level of theory. All of the NMR parameters and geometrical properties of both compounds were determined in this study.

Novel high proton conductive material from liquid crystalline 4-(octadecyloxy)phenylsulfonic acid

2010 ◽  
Vol 20 (30) ◽  
pp. 6245 ◽  
Author(s):  
Cheuk-Fai Chow ◽  
V. A. L. Roy ◽  
Zhou Ye ◽  
Michael H. W. Lam ◽  
C. S. Lee ◽  
...  
Keyword(s):  
Liquid Crystalline ◽  
Conductive Material ◽  
High Proton

scholarly journals Helarchaeota and co-occurring sulfate-reducing bacteria in subseafloor sediments from the Costa Rica Margin

2021 ◽  
Vol 1 (1) ◽  
Author(s):  
Rui Zhao ◽  
Jennifer F. Biddle
Keyword(s):  
Costa Rica ◽  
Metabolic Pathways ◽  
Phylogenetic Analyses ◽  
Sulfate Reducing Bacteria ◽  
Sulfate Reducing ◽  
Hydrocarbon Emission ◽  
Costa Rica Margin ◽  
Reducing Bacteria ◽  
Electron Transfers ◽  
Deep Sediments

AbstractDeep sediments host many archaeal lineages, including the Asgard superphylum which contains lineages predicted to require syntrophic partnerships. Our knowledge about sedimentary archaeal diversity and their metabolic pathways and syntrophic partners is still very limited. We present here new genomes of Helarchaeota and the co-occurring sulfate-reducing bacteria (SRB) recovered from organic-rich sediments off Costa Rica Margin. Phylogenetic analyses revealed three new metagenome-assembled genomes (MAGs) affiliating with Helarchaeota, each of which has three variants of the methyl-CoM reductase-like (MCR-like) complex that may enable them to oxidize short-chain alkanes anaerobically. These Helarchaeota have no multi-heme cytochromes but have Group 3b and Group 3c [NiFe] hydrogenases, and formate dehydrogenase, and therefore have the capacity to transfer the reducing equivalents (in the forms of hydrogen and formate) generated from alkane oxidation to external partners. We also recovered five MAGs of SRB affiliated with the class of Desulfobacteria, two of which showed relative abundances (represented by genome coverages) positively correlated with those of the three Helarchaeota. Genome analysis suggested that these SRB bacteria have the capacity of H2 and formate utilization and could facilitate electron transfers from other organisms by means of these reduced substances. Their co-occurrence and metabolic features suggest that Helarchaeota may metabolize synergistically with some SRB, and together exert an important influence on the carbon cycle by mitigating the hydrocarbon emission from sediments to the overlying ocean.

scholarly journals Band alignment of monolayer CaP3, CaAs3, BaAs3 and the role of p–d orbital interactions in the formation of conduction band minima

2021 ◽  
Vol 23 (12) ◽  
pp. 7418-7425
Author(s):  
Magdalena Laurien ◽  
Himanshu Saini ◽  
Oleg Rubel
Keyword(s):  
Electronic Structure ◽  
Conduction Band ◽  
Electron Affinity ◽  
Band Alignment ◽  
Orbital Interactions

We calculate the band alignment of the newly predicted phosphorene-like puckered monolayers with G0W0 according to the electron affinity rule and examine trends in the electronic structure. Our results give guidance for heterojunction design.

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