scholarly journals Toward a More Rational Design of the Direct Synthesis of Aniline: A Density Functional Theory Study

ACS Omega ◽  
2017 ◽  
Vol 2 (7) ◽  
pp. 3214-3227 ◽  
Author(s):  
Zainab H. A. Alsunaidi ◽  
Thomas R. Cundari ◽  
Angela K. Wilson
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Rational Design ◽  
Direct Synthesis ◽  
Density Functional Theory Study ◽  
Functional Theory

The synergetic effect of aqua ligand and metal site on performance of single-atom catalysts in H2O2 synthesis: a Density Functional Theory Study

2022 ◽  
Author(s):  
Xin-Chen Zhu ◽  
Wei Zhang ◽  
Qian Xia ◽  
Anfu Hu ◽  
Jian Jiang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Rational Design ◽  
Synergetic Effect ◽  
Density Functional Theory Calculations ◽  
Single Atom ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Metal Site ◽  
Coordination Field

To study the effect of coordination field on catalytic property is critical for rational design of outstanding electrocatalyst for H2O2 synthesis. Herein, via density functional theory calculations, we built an...

Rational design of carbazolyl and aryl phosphine oxide (APO) based ambipolar host materials for blue electrophosphorescence: a density functional theory study

RSC Advances ◽  
2016 ◽  
Vol 6 (42) ◽  
pp. 35416-35424 ◽  
Author(s):  
Dongmei Zhang ◽  
Wei Shen ◽  
Xiaguang Zhang ◽  
Huili Sun ◽  
Rongxing He ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Phosphine Oxide ◽  
Density Functional ◽  
Rational Design ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Host Materials ◽  
Aryl Phosphine Oxide

Carbazolyl and Aryl Phosphine Oxide (APO) based ambipolar host materials.

Direct synthesis of acetic acid from carbon dioxide and methane over Cu-modulated BEA, MFI, MOR and TON zeolites: a density functional theory study

2019 ◽  
Vol 9 (23) ◽  
pp. 6613-6626 ◽  
Author(s):  
Sen Wang ◽  
Shujia Guo ◽  
Yaoya Luo ◽  
Zhangfeng Qin ◽  
Yanyan Chen ◽  
...  
Keyword(s):  
Carbon Dioxide ◽  
Density Functional Theory ◽  
Acetic Acid ◽  
Density Functional ◽  
Direct Synthesis ◽  
Direct Conversion ◽  
Density Functional Theory Study ◽  
Promising Candidate ◽  
Functional Theory

Cu-Modulated zeolites can be promising candidate catalysts in the direct conversion of carbon dioxide and methane to acetic acid.

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