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

The reactivity of stoichiometric tungsten oxide clusters towards carbon monoxide: the effects of cluster sizes and charge states

2015 ◽  
Vol 17 (17) ◽  
pp. 11499-11508 ◽  
Author(s):  
Shu-Juan Lin ◽  
Jing Cheng ◽  
Chang-Fu Zhang ◽  
Bin Wang ◽  
Yong-Fan Zhang ◽  
...  
Keyword(s):  
Carbon Monoxide ◽  
Reaction Mechanism ◽  
Dft Calculations ◽  
Tungsten Oxide ◽  
Charge States

DFT calculations were carried out to study the reaction mechanism for tungsten oxide clusters with CO.

Electrochemical Reduction of Carbon Dioxide to Carbon Monoxide Using CVD N-Doped Graphene on Copper Foam As Carbo-/Electro-Catalyst

2020 ◽  
Vol MA2020-01 (5) ◽  
pp. 615-615
Author(s):  
Krisara Srimanon ◽  
Atiweena Krittayavathananon ◽  
Sangchai Sarawutanukul ◽  
Montree Sawangphruk
Keyword(s):  
Carbon Dioxide ◽  
Carbon Monoxide ◽  
Electrochemical Reduction ◽  
Copper Foam ◽  
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.

Experimental and Theoretical Studies on the Reduction of CO2 to CO with Chloro(methyl)disilane Components from the Direct Process

Synlett ◽  
2017 ◽  
Vol 28 (18) ◽  
pp. 2439-2444 ◽  
Author(s):  
Frank Jensen ◽  
Troels Skrydstrup ◽  
Mathias Flinker ◽  
Sara Lopez ◽  
Dennis Nielsen ◽  
...  
Keyword(s):  
Carbon Dioxide ◽  
Carbon Monoxide ◽  
Dft Calculations ◽  
Theoretical Studies ◽  
Direct Process ◽  
Industrial Synthesis ◽  
Reduce Carbon Dioxide ◽  
Reduction Of Co2 ◽  
Fluoride Salts ◽  
Experimental And Theoretical Studies

Three disilanes, (CH3)3SiSi(CH3)3, Cl(CH3)2SiSi(CH3)2Cl, and Cl2(CH3)SiSi(CH3)Cl2, all representing components of the Direct Process residue for the industrial synthesis of chloromethylsilanes, were evaluated for their abilities to reduce carbon dioxide to carbon monoxide upon treatment with fluoride salts. In particular, Cl(CH3)2SiSi(CH3)2Cl proved to be highly efficient upon the use of stoichiometric amounts of potassium bifluoride. DFT calculations performed on the reduction steps with (CH3)3SiSi(CH3)3 and fluorinated analogues of this disilane suggest that the previously proposed pathway involving an intermediate silacarboxylic acid is plausible.

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.

High performance of a carbon monoxide sensor based on a Pd-doped graphene-tin oxide nanostructure composite

Ionics ◽  
2019 ◽  
Vol 25 (9) ◽  
pp. 4459-4468 ◽  
Author(s):  
Aminuddin Debataraja ◽  
Ni Luh Wulan Septiani ◽  
Brian Yuliarto ◽  
Nugraha ◽  
Bambang Sunendar ◽  
...  
Keyword(s):  
Carbon Monoxide ◽  
Tin Oxide ◽  
High Performance ◽  
Doped Graphene ◽  
Carbon Monoxide Sensor
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