Theoretical investigation on SiC(1 1 1)/Al4C3(0 0 0 1) interface using density functional theory calculations

2019 ◽  
Vol 21 ◽  
pp. 100743 ◽  
Author(s):  
Jian Li ◽  
Youming Cui ◽  
Yuanbo Chen ◽  
Xianghong Lv ◽  
Xian Luo
Keyword(s):  
Density Functional Theory ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory

scholarly journals Surprisingly facile CO2 insertion into cobalt alkoxide bonds: A theoretical investigation

2015 ◽  
Vol 11 ◽  
pp. 1340-1351 ◽  
Author(s):  
Willem K Offermans ◽  
Claudia Bizzarri ◽  
Walter Leitner ◽  
Thomas E Müller
Keyword(s):  
Carbon Dioxide ◽  
Activation Energy ◽  
Density Functional Theory ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Activation Barrier ◽  
Density Functional Theory Calculations ◽  
Reaction Energy ◽  
Reaction Step ◽  
Functional Theory

Exploiting carbon dioxide as co-monomer with epoxides in the production of polycarbonates is economically highly attractive. More effective catalysts for this reaction are intensively being sought. To promote better understanding of the catalytic pathways, this study uses density functional theory calculations to elucidate the reaction step of CO2 insertion into cobalt(III)–alkoxide bonds, which is also the central step of metal catalysed carboxylation reactions. It was found that CO2 insertion into the cobalt(III)–alkoxide bond of [(2-hydroxyethoxy)CoIII(salen)(L)] complexes (salen = N,N”-bis(salicyliden-1,6-diaminophenyl)) is exothermic, whereby the exothermicity depends on the trans-ligand L. The more electron-donating this ligand is, the more exothermic the insertion step is. Interestingly, we found that the activation barrier decreases with increasing exothermicity of the CO2 insertion. Hereby, a linear Brønsted–Evans–Polanyi relationship was found between the activation energy and the reaction energy.

scholarly journals Theoretical investigation of the platinum substrate influence on BaTiO3 thin film polarisation

2019 ◽  
Vol 21 (8) ◽  
pp. 4367-4374 ◽  
Author(s):  
Pierre-Marie Deleuze ◽  
Agnes Mahmoud ◽  
Bruno Domenichini ◽  
Céline Dupont
Keyword(s):  
Thin Film ◽  
Thin Films ◽  
Density Functional Theory ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Out Of Plane ◽  
Batio3 Thin Film ◽  
Substrate Influence

Density functional theory calculations are performed to study the out-of-plane polarisation in BaTiO3 (BTO) thin films epitaxially grown on platinum.

A theoretical investigation of the removal of methylated arsenic pollutants with silicon doped graphene

RSC Advances ◽  
2016 ◽  
Vol 6 (34) ◽  
pp. 28500-28511 ◽  
Author(s):  
Diego Cortés-Arriagada ◽  
Alejandro Toro-Labbé
Keyword(s):  
Density Functional Theory ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Doped Graphene ◽  
Silicon Doped

Density functional theory calculations show the ability of silicon embedded graphene for the removal of methylated arsenic(iii, v) pollutants.

Theoretical investigation of the impact of ligands on the regiodivergent Rh-catalyzed hydrothiolation of allyl amines

2018 ◽  
Vol 47 (1) ◽  
pp. 150-158 ◽  
Author(s):  
Lingli Han ◽  
Yaping Li ◽  
Tao Liu
Keyword(s):  
Density Functional Theory ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
The Impact

The impacts of ligands on regioselectivity were rationalized by using density functional theory calculations.

Theoretical investigation of the strengthening mechanism and precipitation evolution in high strength Al–Zn–Mg alloys

2018 ◽  
Vol 20 (19) ◽  
pp. 13616-13622 ◽  
Author(s):  
W. Xiao ◽  
J. W. Wang ◽  
L. Sun ◽  
X. W. Li ◽  
Z. H. Li ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Theoretical Investigation ◽  
Density Functional ◽  
High Strength ◽  
Density Functional Theory Calculations ◽  
Strengthening Mechanism ◽  
Mg Alloys ◽  
Functional Theory ◽  
Solute Atoms

Density-functional theory calculations have been performed to systematically investigate the behaviors of solute atoms in 7000 series Al–Zn–Mg based alloys.

Theoretical investigation of the mechanism of gold(i)-catalyzed hydrothiolation of alkynes and alkenes with phenthiol

RSC Advances ◽  
2015 ◽  
Vol 5 (43) ◽  
pp. 34439-34446 ◽  
Author(s):  
XingHui Zhang ◽  
KeTai Wang
Keyword(s):  
Density Functional Theory ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory

The mechanisms of gold-catalyzed hydrothiolation of alkynes and alkenes with phenthiol have been investigated using density functional theory calculations.

Is a Non-Transition Element Nitride Ferromagnet Ever Achievable? Indication of the N-N Pairing Instability

2006 ◽  
Vol 71 (11-12) ◽  
pp. 1525-1531 ◽  
Author(s):  
Wojciech Grochala
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Transition Element ◽  
Density Functional Theory Calculations ◽  
Functional Theory

The enthalpy of four polymorphs of CaN has been scrutinized at 0 and 100 GPa using density functional theory calculations. It is shown that structures of diamagnetic calcium diazenide (Ca2N2) are preferred over the cubic ferromagnetic polymorph (CaN) postulated before, both at 0 and 100 GPa.

Sign in / Sign up

Export Citation Format

Share Document