Kinetic Simulations of H2 Production from H2S Pyrolysis in Sulfur Recovery Units Using a Detailed Reaction Mechanism

2016 ◽  
Vol 30 (12) ◽  
pp. 10823-10834 ◽  
Author(s):  
Arjun Ravikumar ◽  
Abhijeet Raj ◽  
Salisu Ibrahim ◽  
Ramees K. Rahman ◽  
Ahmed Al Shoaibi
Keyword(s):  
Reaction Mechanism ◽  
H2 Production ◽  
Sulfur Recovery ◽  
Detailed Reaction Mechanism

scholarly journals Unprecedented η3-Coordination and Functionalization of the 2-Phosphaethynthiolate Anion at Lanthanum(III)

2021 ◽  
Author(s):  
Fabian A. Watt ◽  
Lukas Burkhardt ◽  
Roland Schoch ◽  
Stefan Mitzinger ◽  
Matthias Bauer ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Dft Calculations ◽  
Coordination Mode ◽  
Quantum Mechanical ◽  
Structural Comparison ◽  
Anion Complex ◽  
Steric Factors ◽  
Group 15 ◽  
Detailed Reaction Mechanism ◽  
The Ideal

We present the unprecedented <i>η</i>3-coordination of the 2-phosphaethynthiolate anion in the complex (PN)<sub>2</sub>La(SCP) (<b>2</b>) [PN = N-(2-(diisopropylphosphanyl)-4-methylphenyl)-2,4,6-trimethylanilide)]. Structural comparison with dinuclear thiocyanate bridged (PN)<sub>2</sub>La(<i>μ</i>-1,3-SCN)<sub>2</sub>La(PN)<sub>2</sub> (<b>3</b>) and azide bridged (PN)<sub>2</sub>La(<i>μ</i>-1,3-N3)<sub>2</sub>La(PN)<sub>2</sub> (<b>4</b>) complexes indicates that the [SCP]<sup>–</sup> coordination mode is mainly governed by electronic, rather than steric factors. Quantum mechanical investigations reveal large contributions of the antibonding π-orbital of the [SCP]<sup>–</sup> ligand to the LUMO of complex <b>2</b>, rendering it the ideal precursor for the first functionalization of the [SCP]<sup>–</sup> anion. Complex <b>2</b> was therefore reacted with CAACs which induced a selective rearrangement of the [SCP]<sup>–</sup> ligand to form the first CAAC stabilized group 15 – group 16 fulminate-type complexes (PN)<sub>2</sub>La{SPC(<sup>R</sup>CAAC)} (<b>5a,b</b>) (R = Ad, Me). A detailed reaction mechanism for the SCP to SPC isomerization is proposed based on DFT calculations.

Quantum interference in the mechanism of H + LiH+ → H2 + Li+ reaction dynamics

2021 ◽  
Author(s):  
Jayakrushna Sahoo ◽  
Ajay Mohan Singh Rawat ◽  
Susanta Mahapatra
Keyword(s):  
Reaction Mechanism ◽  
Wave Packet ◽  
Quantum Interference ◽  
Reaction Dynamics ◽  
Time Dependent ◽  
Detailed Reaction Mechanism

In this work, the detailed reaction mechanism of the astrochemically relevant exoergic and barrierless, H + LiH+ → H2 + Li+ , reaction is investigated by both time-dependent wave packet...

Atomic Perspective about the Reaction Mechanism and H2 Production during the Combustion of Al Nanoparticles/H2O2 Bipropellants

2020 ◽  
Vol 124 (37) ◽  
pp. 7399-7410
Author(s):  
Gang Li ◽  
Liangliang Niu ◽  
Xianggui Xue ◽  
Weizhe Hao ◽  
Yu Liu ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
H2 Production ◽  
Al Nanoparticles

Catalytic polymerization of naphthalene by HF/BF3 super acid: an ab initio density functional theory study

2018 ◽  
Vol 20 (36) ◽  
pp. 23311-23319 ◽  
Author(s):  
Po-Yu Yang ◽  
Hsing-Yin Chen ◽  
Shin-Pon Ju ◽  
Chia-Lin Chang ◽  
Gao-Shee Leu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Dft Calculations ◽  
Ab Initio ◽  
Density Functional ◽  
Catalytic Polymerization ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Detailed Reaction Mechanism ◽  
Super Acid

The detailed reaction mechanism of naphthalene catalytic polymerization by HF/BF3 has been investigated by DFT calculations and the directionality of the naphthalene-derived mesophase molecule has been explained.

Sign in / Sign up

Export Citation Format

Share Document