A DFT Investigation of the Adsorption of Phosphate Ions on Co- and Ni-Doped Graphene

NANO ◽  
2021 ◽  
pp. 2150105
Author(s):  
Yan Zhang ◽  
Hong Zhang ◽  
Tao Chen ◽  
Zhiming Zhang ◽  
Libao An
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Density Of States ◽  
Density Functional ◽  
Physical Adsorption ◽  
Partial Density ◽  
Functional Theory ◽  
Phosphate Ions ◽  
Doped Graphene ◽  
Co Doped

In this study, the adsorption of PO[Formula: see text], HPO[Formula: see text], H2PO[Formula: see text] on intrinsic, Co-doped and Ni-doped graphene has been investigated through density functional theory (DFT) calculations. Computing of final adsorption distance, adsorption energy, electron density and partial density of states shows that the adsorption between intrinsic graphene and phosphate ions is weak, and it is only physical adsorption. However, doping graphene with Ni or Co greatly enhances its adsorption with phosphate ions and leads to chemisorption. Combined with the analysis on the variation in conductance, Ni-doped graphene is more sensitive to and thus a promising material for detecting phosphate ions.

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.

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.

Fine tuning the band-gap of graphene by atomic and molecular doping: a density functional theory study

RSC Advances ◽  
2016 ◽  
Vol 6 (61) ◽  
pp. 55990-56003 ◽  
Author(s):  
Akhtar Hussain ◽  
Saif Ullah ◽  
M. Arshad Farhan
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Fine Tuning ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Structural And Electronic Properties ◽  
Doped Graphene ◽  
Molecular Doping ◽  
Co Doped

First-principles density functional theory (DFT) based calculations were carried out to investigate the structural and electronic properties of beryllium and nitrogen co-doped and BeN/BeO molecules-doped graphene systems.

scholarly journals Density Functional Theory Study on Mechanism of Mercury Removal by CeO2 Modified Activated Carbon

Energies ◽  
2018 ◽  
Vol 11 (11) ◽  
pp. 2872 ◽  
Author(s):  
Li Zhao ◽  
Yang-wen Wu ◽  
Jian Han ◽  
Han-xiao Wang ◽  
Ding-jia Liu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Activated Carbon ◽  
Dft Calculations ◽  
Flue Gas ◽  
Density Functional ◽  
Mercury Removal ◽  
Partial Density ◽  
Functional Theory ◽  
Langmuir Hinshelwood Mechanism ◽  
Calculation Results

Doping of CeO2 on activated carbon (AC) can promote its performance for mercury abatement in flue gas, while the Hg0 removal mechanism on the AC surface has been rarely reported. In this research, density functional theory (DFT) calculations were implemented to unveil the mechanism of mercury removal on plain AC and CeO2 modified AC (CeO2-AC) sorbents. Calculation results indicate that Hg0, HCl, HgCl and HgCl2 are all chemisorbed on the adsorbent. Strong interaction and charge transfer are shown by partial density of states (PDOS) analysis of the Hg0 adsorption configuration. HCl, HgCl and HgCl2 can be dissociatively adsorbed on the AC model and subsequently generate HgCl or HgCl2 released to the gas phase. The adsorption energies of HgCl and HgCl2 on the CeO2-AC model are relatively high, indicating a great capacity for removing HgCl and HgCl2 in flue gas. DFT calculations suggest that AC sorbents exhibit a certain catalytic effect on mercury oxidation, the doping of CeO2 enhances the catalytic ability of Hg0 oxidation on the AC surface and the reactions follow the Langmuir–Hinshelwood mechanism.

First-Principles Study on Ga-N Co-Doped P-Type ZnO

2011 ◽  
Vol 299-300 ◽  
pp. 498-502 ◽  
Author(s):  
Hong Sheng Zhao ◽  
Yu Dan Gu ◽  
Nan Zhang ◽  
Ya Hong Gao
Keyword(s):  
Density Of States ◽  
Density Functional ◽  
Partial Density ◽  
Total Density ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Donor Acceptor ◽  
P Type ◽  
Total Density Of States ◽  
Co Doped

Based on the density functional theory, the structure of pure ZnO, N doped, and Ga-N/Ga-2N co-doped wurtzite ZnO was calculated by using first-principle plane wave ultrasoft pseudopotential method. Electronic structures of these ZnO-based doping syetems were studied. The calculations of band structure, total density of states, and partial density of states show that Ga-2N donor/acceptor co-doped ZnO is easier to implement the p-type ZnO than other cases.

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