Computational study of α-M2O3 (M = Al, Ga): surface properties, water adsorption and oxidation

RSC Advances ◽  
2015 ◽  
Vol 5 (48) ◽  
pp. 38601-38609 ◽  
Author(s):  
Manh-Thuong Nguyen
Keyword(s):  
Dft Calculations ◽  
Surface Properties ◽  
Water Adsorption ◽  
Computational Study

DFT calculations reveal the most stable phases of water monolayer on α-M2O3(0001) (M = Al, Ga) in the (ΔμO, ΔμH2O) space.

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...

scholarly journals The Activating Effect of Strong Acid for Pd-Catalyzed Directed C–H Activation by Concerted Metalation-Deprotonation Mechanism

Molecules ◽  
2021 ◽  
Vol 26 (13) ◽  
pp. 4083
Author(s):  
Heming Jiang ◽  
Tian-Yu Sun
Keyword(s):  
Activation Energy ◽  
Dft Calculations ◽  
Energy Barrier ◽  
Computational Study ◽  
Strong Acid ◽  
Activation Energy Barrier ◽  
Pd Catalysts ◽  
Acid Ligand ◽  
Strong Acids

A computational study on the origin of the activating effect for Pd-catalyzed directed C–H activation by the concerted metalation-deprotonation (CMD) mechanism is conducted. DFT calculations indicate that strong acids can make Pd catalysts coordinate with directing groups (DGs) of the substrates more strongly and lower the C–H activation energy barrier. For the CMD mechanism, the electrophilicity of the Pd center and the basicity of the corresponding acid ligand for deprotonating the C–H bond are vital to the overall C–H activation energy barrier. Furthermore, this rule might disclose the role of some additives for C–H activation.

Relating voltage and thermal safety in Li-ion battery cathodes: a high-throughput computational study

2015 ◽  
Vol 17 (8) ◽  
pp. 5942-5953 ◽  
Author(s):  
Anubhav Jain ◽  
Geoffroy Hautier ◽  
Shyue Ping Ong ◽  
Stephen Dacek ◽  
Gerbrand Ceder
Keyword(s):  
Dft Calculations ◽  
High Throughput ◽  
High Voltage ◽  
Cathode Materials ◽  
Inverse Relationship ◽  
Computational Study ◽  
Li Ion Battery ◽  
Thermal Safety ◽  
Li Ion

High voltage and high thermal safety are desirable characteristics of cathode materials, but difficult to achieve simultaneously DFT calculations on >1400 Li ion battery cathode materials indicate a complex inverse relationship between voltage and thermal safety.

A phenoxo-bridged dicopper(ii) complex as a model for phosphatase activity: mechanistic insights from a combined experimental and computational study

2017 ◽  
Vol 46 (12) ◽  
pp. 4038-4054 ◽  
Author(s):  
Suman K. Barman ◽  
Totan Mondal ◽  
Debasis Koley ◽  
Francesc Lloret ◽  
Rabindranath Mukherjee
Keyword(s):  
Dft Calculations ◽  
Phosphatase Activity ◽  
Theoretical Approach ◽  
Computational Study ◽  
Hydrolysis Of

Hydrolysis of RNA-model substrate HPNP by a dicopper(ii) complex has been studied with combined experimental and theoretical approach. Involvement of H-bonding has been probed by DFT calculations.

Defects of monolayer PbI2: a computational study

2021 ◽  
Vol 23 (36) ◽  
pp. 20553-20559
Author(s):  
Han Wang ◽  
Xiao Wang ◽  
Da Li
Keyword(s):  
Dft Calculations ◽  
Electronic Properties ◽  
Systematic Study ◽  
Computational Study ◽  
The Stability ◽  
The Impact

We performed a systematic study on the defects in PbI2 of both 1T and 1H phases by DFT calculations. The stability at the neutral and charged states was calculated. The impact of the defects on the electronic properties was also discussed.

Mechanism and origins of stereo- and enantioselectivities of palladium-catalyzed hydroamination of racemic internal allenes via dynamic kinetic resolution: a computational study

2020 ◽  
Vol 7 (12) ◽  
pp. 1502-1511 ◽  
Author(s):  
Zhenzhen Wu ◽  
Mei Zhang ◽  
Yu Shi ◽  
Genping Huang
Keyword(s):  
Dft Calculations ◽  
Kinetic Resolution ◽  
Computational Study ◽  
Dynamic Kinetic Resolution ◽  
Palladium Catalyzed

DFT calculations were performed to investigate the Pd-catalyzed hydroamination of racemic internal allenes with pyrazoles.

Unveiling the electronic structures and ligation effect of the superatom–polymeric zirconium oxide clusters: a computational study

2019 ◽  
Vol 21 (27) ◽  
pp. 14865-14872 ◽  
Author(s):  
Jing Wang ◽  
Yang Zhao ◽  
Jun Li ◽  
Hai-Cai Huang ◽  
Jing Chen ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Electronic Structures ◽  
Zirconium Oxide ◽  
Computational Study

DFT calculations reveal the electronic structures and ligation-induced superalkali characteristics of superatom–polymeric zirconium oxide clusters.

A combined experimental and computational study of NHC-promoted desulfonylation of tosylated aldimines

2020 ◽  
Vol 7 (3) ◽  
pp. 578-583 ◽  
Author(s):  
Fang Sun ◽  
Tingrui Yin ◽  
Yang Wang ◽  
Anni Feng ◽  
Liuqing Yang ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Computational Study ◽  
Efficient Access ◽  
Aryl Nitriles

NHC-catalyzed mild desulfonylation of tosylated aldimines provides efficient access to aryl nitriles with broad substrate scope. DFT calculations demonstrate that the reaction undergoes multiple stepwise processes.

On the regiochemical differences between Pd-catalyzed heterocyclization–allylation and –arylation reactions of alkynylbenzamides: preparation of 4-allyl-isochromen-1-imines and computational study

2017 ◽  
Vol 15 (40) ◽  
pp. 8594-8605 ◽  
Author(s):  
Rosana Álvarez ◽  
Unai Vilar ◽  
Youssef Madich ◽  
José M. Aurrecoechea
Keyword(s):  
Dft Calculations ◽  
Computational Study

The divergent regioselectivity of allylation and arylation of 2-alkynylbenzamides under Pd(0)-catalyzed conditions is studied with the aid of DFT calculations.

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