A novel storage design for ultrahigh-cell-voltage Al-ion batteries utilizing cation–π interactions

2019 ◽  
Vol 55 (94) ◽  
pp. 14198-14201
Author(s):  
Xing Liu ◽  
Guosheng Shi
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Cell Voltage ◽  
Functional Theory ◽  
Π Interactions ◽  
Dft Computations

We propose a novel storage design for ultrahigh-cell-voltage Al-ion battery by utilizing cation–π interactions by means of density functional theory (DFT) computations.

Cu dimer anchored on C2N monolayer: low-cost and efficient Bi-atom catalyst for CO oxidation

Nanoscale ◽  
2018 ◽  
Vol 10 (33) ◽  
pp. 15696-15705 ◽  
Author(s):  
Fengyu Li ◽  
Zhongfang Chen
Keyword(s):  
Density Functional Theory ◽  
Co Oxidation ◽  
Density Functional ◽  
Low Cost ◽  
Functional Theory ◽  
Dft Computations

By means of density functional theory (DFT) computations, we systemically investigated CO/O2 adsorption and CO oxidation pathways on a bi-atom catalyst, namely, a copper dimer anchored on a C2N monolayer (Cu2@C2N), and we compared it with its monometallic counterpart Cu1@C2N.

Pyridine derivative/graphene nanoribbon composites as molecularly tunable heterogeneous electrocatalysts for the oxygen reduction reaction

2016 ◽  
Vol 18 (6) ◽  
pp. 5040-5047 ◽  
Author(s):  
Huiying Zhang ◽  
Jingxiang Zhao ◽  
Qinghai Cai
Keyword(s):  
Density Functional Theory ◽  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
Density Functional ◽  
Reduction Reaction ◽  
Pyridine Derivative ◽  
Functional Theory ◽  
Metal Free ◽  
Dft Computations ◽  
New Class

In this study, a strategy to design a new class of metal-free electrocatalysts for the oxygen reduction reaction (ORR) was proposed by means of density functional theory (DFT) computations.

scholarly journals Versatile electronic properties and exotic edge states of single-layer tetragonal silicon carbides

2015 ◽  
Vol 17 (17) ◽  
pp. 11211-11216 ◽  
Author(s):  
Chao Yang ◽  
Yuee Xie ◽  
Li-Min Liu ◽  
Yuanping Chen
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Density Functional ◽  
Single Layer ◽  
Edge States ◽  
Functional Theory ◽  
Dft Computations ◽  
Silicon Carbides

Three single-layer tetragonal silicon carbides (SiCs), termed as T1, T2 and T3, are proposed by density functional theory (DFT) computations.

Kinetics and mechanism of ligands substitution in the chromium(III) complex of tetraphenylporphin

2013 ◽  
Vol 17 (11) ◽  
pp. 1064-1072
Author(s):  
Vladimir A. Burmistrov ◽  
Irina P. Trifonova ◽  
Alexandr V. Zakharov ◽  
Oscar I. Koifman
Keyword(s):  
Density Functional Theory ◽  
Coordination Sphere ◽  
Hybrid Method ◽  
Density Functional ◽  
Dissociative Mechanism ◽  
Functional Theory ◽  
Dft Computations ◽  
Imidazole Derivatives ◽  
Axial Coordination ◽  
Two Stages

The reaction of axial coordination of imidazole derivatives by (X)CrTPP in amphiprotic media was studied. The reaction includes two stages: consecutive substitution of the two alcohols molecules, first in the outer coordination sphere, and then in the inner sphere. For the reaction of the intrasphere substitution the solvolytic associative-dissociative mechanism has been found. The molecule of (chloro)chromium(III) porphyrin and its derivatives have been studied by density functional theory (DFT) computations utilizing the B3LYP hybrid method.

A Cr2CO2 monolayer as a promising cathode for lithium and non-lithium ion batteries: a computational exploration

RSC Advances ◽  
2016 ◽  
Vol 6 (85) ◽  
pp. 81591-81596 ◽  
Author(s):  
Fengyu Li ◽  
Carlos R. Cabrera ◽  
Jingyang Wang ◽  
Zhongfang Chen
Keyword(s):  
Density Functional Theory ◽  
Cathode Material ◽  
Lithium Ion Batteries ◽  
Density Functional ◽  
Lithium Ion ◽  
Functional Theory ◽  
Dft Computations ◽  
Computational Exploration

By means of density functional theory (DFT) computations, we investigated the potential of oxygen-terminated Cr2C (Cr2CO2) as a cathode material for lithium and non-lithium ion batteries (LIBs and NLIBs).

scholarly journals Predicting CH/π Interactions with Nonlocal Density Functional Theory

ChemPhysChem ◽  
2008 ◽  
Vol 9 (9) ◽  
pp. 1216-1216
Author(s):  
Joe Hooper ◽  
Valentino R. Cooper ◽  
Timo Thonhauser ◽  
Nichols A. Romero ◽  
Frank Zerilli ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Π Interactions

Atomically thin PdSeO3 nanosheets: a promising 2D photocatalyst produced by quaternary ammonium intercalation and exfoliation

2020 ◽  
Vol 56 (41) ◽  
pp. 5504-5507 ◽  
Author(s):  
Xiuming Zhang ◽  
Jia Liu ◽  
Erhuang Zhang ◽  
Rongrong Pan ◽  
Yuemei Li ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Water Splitting ◽  
Quaternary Ammonium ◽  
Density Functional ◽  
Two Dimensional ◽  
Functional Theory ◽  
Dft Computations ◽  
Overall Water Splitting

In 2018, the two-dimensional (2D) PdSeO3 monolayer was predicted to be a highly promising photocatalyst for direct overall water splitting in the light of density functional theory (DFT) computations.

Can the solvent enhance the rate of chemical reactions through C–H/π interactions? insights from theory

2019 ◽  
Vol 21 (27) ◽  
pp. 14821-14831 ◽  
Author(s):  
Shailja Jain ◽  
Kumar Vanka
Keyword(s):  
Density Functional Theory ◽  
Chemical Reactions ◽  
Density Functional ◽  
Computational Study ◽  
Functional Theory ◽  
Π Interactions ◽  
Solvent Molecules

The current computational study with density functional theory (DFT) shows that the explicit presence of C–H/π and π–π interacting solvent molecules is seen to enhance the rate of chemical reactions.

Does the photoredox reaction affect the photorelease of anthraquinone protected benzaldehyde? A time-resolved spectroscopic study

2020 ◽  
Vol 22 (28) ◽  
pp. 15900-15907
Author(s):  
Yan Guo ◽  
Tongyu Xu ◽  
Jiani Ma
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Spectroscopic Study ◽  
Density Functional ◽  
Functional Theory ◽  
Time Resolved ◽  
Time Resolved Spectroscopy ◽  
Dft Computations ◽  
Spectroscopy Studies

Time-resolved spectroscopy studies coupled with the results from density functional theory (DFT) computations were utilized to unravel the photodeprotection reaction mechanism of Aqe-diol-PPG and the photoredox of photoproduct Aqe-diol.

Sign in / Sign up

Export Citation Format

Share Document