A DFT analysis of the adsorption of nitrogen oxides on Fe-doped graphene, and the electric field induced desorption

2017 ◽  
Vol 420 ◽  
pp. 446-455 ◽  
Author(s):  
Diego Cortés-Arriagada ◽  
Nery Villegas-Escobar
Keyword(s):  
Nitrogen Oxides ◽  
Electric Field ◽  
Adsorption Of Nitrogen ◽  
Doped Graphene

Electric Field Controlled Separation and Capture of CO2 over S-Doped Graphene: A First-Principles Calculation

2021 ◽  
Vol 43 (6) ◽  
pp. 623-623
Author(s):  
Jingyi Shan Jingyi Shan ◽  
Xiangling Wang Xiangling Wang ◽  
Junkai Wang Junkai Wang ◽  
Shixuan Zhang Shixuan Zhang ◽  
Qianku Hu and Aiguo Zhou Qianku Hu and Aiguo Zhou
Keyword(s):  
Electric Field ◽  
Adsorption Energy ◽  
Greenhouse Effect ◽  
First Principles ◽  
Applied Electric Field ◽  
Density Functional ◽  
Selective Adsorption ◽  
First Principles Calculation ◽  
Combustion Gases ◽  
Doped Graphene

The selective adsorption and capture of CO2 from post-combustion gases carries huge significance for the reduction of greenhouse effect. In this research, the computations of density functional are performed to investigate the CO2 selective adsorption of S-doped graphene in thrall to applied electric field (E-F). Introducing the applied E-F, the adsorption between S-doped graphene and CO2 is strong chemisorption, and CO2 can be effectively captured. Removing the applied E-F, the adsorption restores to physisorption and CO2 is easily desorbed. Therefore, the CO2 seize and clearing can be realized merely by controlling the E-F. Besides, the adsorption energy of N2 (H2O) on S-decorated graphene is positive when introduce the applied E-F. The results demonstrated that S-doped graphene can selectively adsorb CO2 from the post-combustion gases by controlling the E-F.

Coordinative interaction between nitrogen oxides and iron–molybdenum POM Mo72Fe30

2019 ◽  
Vol 48 (20) ◽  
pp. 6984-6996 ◽  
Author(s):  
Kirill V. Grzhegorzhevskii ◽  
Margarita O. Tonkushina ◽  
Andrei V. Fokin ◽  
Ksenia G. Belova ◽  
Alexander A. Ostroushko
Keyword(s):  
Nitrogen Oxides ◽  
Nitrogen Monoxide ◽  
Argon Atmosphere ◽  
Ambient Conditions ◽  
Adsorption Of Nitrogen

The process of adsorption of nitrogen monoxide and dioxide by the giant Keplerate nanocluster Mo72Fe30 was studied in detail under ambient conditions and air/argon atmosphere.

The adsorption of nitrogen oxides on noble metal-doped graphene: The first-principles study

2019 ◽  
Vol 33 (04) ◽  
pp. 1950044 ◽  
Author(s):  
X. Jia ◽  
L. An
Keyword(s):  
Gas Sensors ◽  
First Principles ◽  
Density Functional ◽  
Noble Metals ◽  
Functional Theory ◽  
Adsorption Effect ◽  
Charge Densities ◽  
Adsorption Of Nitrogen ◽  
Doped Graphene ◽  
Metal Doped

The first-principles method based on density functional theory has been used to investigate the adsorption performance of NO/NO2 molecules on intrinsic, Ag-doped, Pt-doped and Au-doped graphene. Results show that graphene doped with Ag/Pt/Au has shorter final adsorption distance, larger adsorption energy and charge transfer amount with NO/NO2 molecules than intrinsic graphene, and the charge densities of doped graphene and NO/NO2 molecules overlap effectively. Therefore, doping graphene with noble metals can greatly enhance the adsorption between graphene and NO/NO2 molecules. Analysis also reveals that Au-doped graphene has the strongest adsorption effect on NO/NO2 molecules, followed by Ag-doped graphene, while Pt-doped graphene has the weakest role on the adsorption of NO/NO2 molecules. The work conducted in this research provides a theoretical guidance for the application of NO/NO2 gas sensors based on graphene.

Tuning the electronic and magnetic properties of Mn-doped graphene by gas adsorption and effect of external electric field: First-principles study

2019 ◽  
Vol 33 (16) ◽  
pp. 1950166
Author(s):  
Huan Ma ◽  
Ling Ma ◽  
Liang-Cai Ma
Keyword(s):  
Magnetic Properties ◽  
Electric Field ◽  
External Electric Field ◽  
Spin Polarization ◽  
First Principles ◽  
Density Functional ◽  
Gas Adsorption ◽  
Electronic And Magnetic Properties ◽  
Doped Graphene ◽  
Mn Doped

The effect of gas molecule (H2CO, NO, NO2, O2 and SO2) adsorption on the electronic and magnetic properties of Mn-doped graphene (MnG) is investigated by first-principles calculations in the framework of density functional theory (DFT). Our study reveals that after H2CO, NO, NO2 and SO2 adsorption, MnG transforms from half-metal to semiconductor, and this transformation indicates that MnG’s conductivity is changed significantly. Meanwhile, O2 adsorption has no influence on MnG’s original electronic property. Therefore, the substrate of MnG is highly sensitive to H2CO, NO, NO2 and SO2. The reconfiguration of electron distribution caused by gas adsorption dramatically alters the spin polarization distribution of the combined system, that is, NO2 and H2CO adsorption leads to local spin polarization, whereas O2, NO and SO2 adsorption result in complete spin polarization. In addition, the external electric field (E-field) is varied from −0.50 V/Å to +0.50 V/Å then applied to the adsorption system. A strong interaction is observed between gas and MnG with a positive E-field as reflected in the enhancement of adsorption energy. The interaction is obviously weakened by introducing the E-field in the negative direction. Hence, the adsorption strength and sensitivity of gas on MnG can be effectively tuned by the E-field. The results can serve as useful references for the design of graphene-based gas sensor.

The adsorption of nitrogen oxides and water on rare-earth ion-exchanged ZSM-5: a density functional study

2002 ◽  
Vol 202 (3-4) ◽  
pp. 283-288 ◽  
Author(s):  
Yi Luo ◽  
Xiaohong Wan ◽  
Yuki Ito ◽  
Seiichi Takami ◽  
Momoji Kubo ◽  
...  
Keyword(s):  
Rare Earth ◽  
Nitrogen Oxides ◽  
Density Functional ◽  
Functional Study ◽  
Rare Earth Ion ◽  
Density Functional Study ◽  
Adsorption Of Nitrogen

Adsorption and Catalytic Activation of O2 Molecule on the Surface of Au-Doped Graphene under an External Electric Field

2012 ◽  
Vol 116 (37) ◽  
pp. 19918-19924 ◽  
Author(s):  
Teng Zhang ◽  
Qingzhong Xue ◽  
Meixia Shan ◽  
Zhiyong Jiao ◽  
Xiaoyan Zhou ◽  
...  
Keyword(s):  
Electric Field ◽  
External Electric Field ◽  
Catalytic Activation ◽  
Doped Graphene
Sign in / Sign up

Export Citation Format

Share Document