scholarly journals Systematic exploration of N, C configurational effects on the ORR performance of Fe–N doped graphene catalysts based on DFT calculations

RSC Advances ◽  
2019 ◽  
Vol 9 (39) ◽  
pp. 22656-22667 ◽  
Author(s):  
Fan Liu ◽  
Guangqi Zhu ◽  
Dongzi Yang ◽  
Dong Jia ◽  
Fengmin Jin ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Surface Stress ◽  
Surface Sites ◽  
Systematic Exploration ◽  
Doped Graphene ◽  
Moderate Interaction

An optimum Fe–N–C ORR catalyst should exhibit a moderate surface stress property and an ideal N, C ligand configurations that results in a moderate interaction between the ORR intermediates and its surface sites.

Systematic exploration of N,C coordination effects on the ORR performance of Mn–Nx doped graphene catalysts based on DFT calculations

2019 ◽  
Vol 21 (24) ◽  
pp. 12826-12836 ◽  
Author(s):  
Guangqi Zhu ◽  
Fan Liu ◽  
Yicheng Wang ◽  
Zidong Wei ◽  
Wei Wang
Keyword(s):  
Catalytic Activity ◽  
Dft Calculations ◽  
Binding Ability ◽  
Systematic Exploration ◽  
Doped Graphene

Five-coordination Mn–Nx experiences a significant increase in ORR catalytic activity due to its moderate binding ability compared with Mn–N4 and Mn–N3.

N-doped graphene as a nanostructure adsorbent for carbon monoxide: DFT calculations

2016 ◽  
Vol 114 (11) ◽  
pp. 1756-1762 ◽  
Author(s):  
Ali Shokuhi Rad ◽  
Sahand Sadeghi Shabestari ◽  
Seyed Ahmad Jafari ◽  
Mohammad Reza Zardoost ◽  
Ali Mirabi
Keyword(s):  
Carbon Monoxide ◽  
Dft Calculations ◽  
Doped Graphene

Oxygen reduction reaction mechanism on P, N co-doped graphene: a density functional theory study

2019 ◽  
Vol 43 (48) ◽  
pp. 19308-19317 ◽  
Author(s):  
Zhao Liang ◽  
Chao Liu ◽  
Mingwei Chen ◽  
Xiaopeng Qi ◽  
Pramod Kumar U. ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Catalytic Activity ◽  
Reaction Mechanism ◽  
Dft Calculations ◽  
Density Functional ◽  
Reduction Reaction ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Doped Graphene ◽  
Co Doped

DFT calculations confirmed that the P–N coupled site changed the ORR pathway and improved the catalytic activity compared with single doping.

Synergistic interaction of perovskite oxides and N-doped graphene in versatile electrocatalyst

2019 ◽  
Vol 7 (5) ◽  
pp. 2048-2054 ◽  
Author(s):  
Yunfei Bu ◽  
Haeseong Jang ◽  
Ohhun Gwon ◽  
Su Hwan Kim ◽  
Se Hun Joo ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Synergistic Effects ◽  
Perovskite Oxides ◽  
Synergistic Interaction ◽  
Catalytic Activities ◽  
Doped Graphene

A new catalyst, P-3G simultaneously exhibited outstanding multifunctional catalytic activities for the ORR, OER, and HER. The synergistic effects between perovskite oxides and 3DNG was firstly proposed by DFT calculations.

Band-gap tuning of graphene by Be doping and Be, B co-doping: a DFT study

RSC Advances ◽  
2015 ◽  
Vol 5 (69) ◽  
pp. 55762-55773 ◽  
Author(s):  
Saif Ullah ◽  
Akhtar Hussain ◽  
WaqarAdil Syed ◽  
Muhammad Adnan Saqlain ◽  
Idrees Ahmad ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
First Principles ◽  
Density Functional ◽  
Functional Theory ◽  
Co Doping ◽  
Structural And Electronic Properties ◽  
Doped Graphene ◽  
Band Gap Tuning ◽  
Co Doped

First-principles density functional theory (DFT) calculations were carried out to investigate the structural and electronic properties of beryllium (Be) doped and, Be with boron (B) co-doped graphene systems.

scholarly journals A porous nitrogen and phosphorous dual doped graphene blocking layer for high performance Li–S batteries

2015 ◽  
Vol 3 (32) ◽  
pp. 16670-16678 ◽  
Author(s):  
Xingxing Gu ◽  
Chuan-jia Tong ◽  
Chao Lai ◽  
Jingxia Qiu ◽  
Xiaoxiao Huang ◽  
...  
Keyword(s):  
Dft Calculations ◽  
First Principles ◽  
High Performance ◽  
Blocking Layer ◽  
Doped Graphene

A porous N and P dual doped graphene interlayer was fabricated for improved conductivity and polysulfide capture in Li–S batteries, supported by first-principles DFT calculations.

scholarly journals Connecting Experimental Synthetic Variables with the Microstructure and Electronic Properties of Doped Ferroelectric Oxides Using High-Throughput Frameworks

2020 ◽  
Author(s):  
Jose J Plata ◽  
Antonio Marquez ◽  
Santiago Cuesta-López ◽  
Javier Fdez. Sanz
Keyword(s):  
Solid Solution ◽  
Solar Cell ◽  
Dft Calculations ◽  
Electronic Properties ◽  
High Throughput ◽  
Synthesis Method ◽  
Systematic Exploration ◽  
Study Case ◽  
Ferroelectric Oxides ◽  
Microstructure Of The Material

<div> <div> <div> <p>Doping remains as the most used technique to photosensitize ferroelectric oxides for solar cell applications. However, optimizing these materials is still a challenge. First, many variables should be considered, for instance dopant nature and concentration, synthesis method or temperature. Second, all these variables should be connected with the microstructure of the solid solution and its optoelectronic properties. Here, a computational high-throughput framework that combines Boltzmann statistics with DFT calculations is presented as a solution to accelerate the optimization of theses materials for solar cells applications. This approach has two main advantages: i) the automatic and systematic exploration of the configurational space and ii) the connection between the changes in the microstructure of the material and its electronic properties. One of the most studied doped-ferroelectric systems, [KNbO3]1−x[BaNi1/2Nb1/2O3−δ]x, is used as a study case. Our results not only agree with previous theoretical and experimental reports, but also explain the effect of some of the variables to consider when this material is synthesized. </p> </div> </div> </div>

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