Effects of O2, SO2, H2O and CO2 on As2O3 adsorption by γ-Al2O3 based on DFT analysis

Hu, Pengbo; Weng, Qiyu; Li, Duanle; Lv, Tao; Wang, Shujuan; Zhuo, Yuqun

doi:10.1016/j.jhazmat.2020.123866

Cited by 32 publications

(8 citation statements)

References 25 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Generally, the lower the work function of anode materials is, the higher the efficient output voltage of PETE devices is, the more emitted electrons into the vacuum can be collected. The obtained work function of N‐doped 3C‐SiC(0001)‐(2 × 1) and ‐(3 × 2) surfaces are, respectively, 4.36 and 4.25 eV, in good agreement with Reference 34. The work function of single Cs adsorbed 3C‐SiC(0001)‐(2 × 1) and ‐(3 × 2) surfaces are calculated, and the calculations are given in Figure 5A,C, respectively.…”

Section: Resultssupporting

confidence: 88%

“…Besides, the results of average E‐Mulliken charge show that about 0.90 |e| is transferred from Cs adatom to the SiC surfaces. Therefore, the value of charge transfer and adsorption energy indicates Cs‐adsorbed 3C‐SiC(0001) reconstructed surfaces are chemisorption 34,35 …”

Section: Resultsmentioning

confidence: 99%

“…Therefore, the value of charge transfer and adsorption energy indicates Cs-adsorbed 3C-SiC(0001) reconstructed surfaces are chemisorption. 34,35 Work function is an essential parameter for estimating the electronic performance of semiconductor-based anode materials. 36 Generally, the lower the work function of anode materials is, the higher the efficient output voltage of PETE devices is, the more emitted electrons into the vacuum can be collected.…”

Section: Single Cs Adsorptionmentioning

confidence: 99%

See 2 more Smart Citations

Exploring n‐type SiC film with ultralow work function Cs coating surface for solar cell anode

2021

View full text Add to dashboard Cite

In this study, the Cs adsorption behavior on n-type 3C-SiC (0001)-(2 × 1) and-(3 × 2) reconstructed surfaces are investigated via first-principles calculations. The potentiality of 3C-SiC as the anode material of solar cell based on photonenhanced thermionic emission (PETE) is discussed. Various doping configurations are considered for the determination of an optimum n-type doping structure. Cs-covered (3 × 2) surface exhibits stronger stability compared with (2 × 1) surface. The charge transfer caused by Cs adsorption produces a [Cs +-SiC] dipole moment directing from Cs adatom to reconstructed surface, resulting in an effective declination of work function. Specifically, 0.5 ML Cs coverage surface provides an ultralow work function with 0.9 eV, demonstrating its potential application in PETE devices. Combining with a photoemission model, the maximum conversion efficiency can attain 30% utilizing SiC as an anode. Moreover, the Mulliken charge analysis provides the details of surface charge transfer and implies the inner mechanism of work function alteration. This study provides guiding significance for the synthesis of SiC material with low work function and an effective theoretical method for the design of highperformance anode materials in application of PETE devices. The adsorption mechanism of Cs on n-type doped 3C-SiC(0001)-(2 × 1) and-(3 × 2) reconstructed surfaces and its application as the anode material of solar cell are systematically investigated. For one Cs adatom adsorption, Cs-covered (3 × 2) surfaces present stronger stability compared with (2 × 1) surfaces. Csdecorated (3 × 2) surface with 0.5 ML coverage exhibits an ultralow work function as low as 0.9 eV. Based on the photoemission model, the maximum conversion efficiency of PETE devices with SiC anode can reach 30%. Highlights • Cs-decorated SiC surfaces with ultralow work function are suitable as PETE anode materials. • Cs adsorption mechanism on 3C-SiC(0001)-(2 × 1) and-(3 × 2) surfaces are explored. • The optimum n-type doped (2 × 1) and (3 × 2) surfaces are, respectively, determined.

show abstract

Section: Resultssupporting

confidence: 88%

Section: Resultsmentioning

confidence: 99%

Section: Single Cs Adsorptionmentioning

confidence: 99%

See 1 more Smart Citation

Exploring n‐type SiC film with ultralow work function Cs coating surface for solar cell anode

2021

View full text Add to dashboard Cite

show abstract

“…The electron-transfer effect and the adverse adsorption effect are the main effects related to NO 2 ’s influence. The electron-transfer effect and the hydrogen bond effect account for the way how NH 3 affects As 2 O 3 adsorption; (2) combined with our previous study on the influences of O 2 , SO 2 , H 2 O, and CO 2 on As 2 O 3 adsorption, the electron-transfer effect is the dominating effect . However, different from these gas species, NO x and NH 3 demonstrate a neutral or even negative impact on As 2 O 3 adsorption since the electron-transfer effect might be largely cancelled by other effects, especially by the adverse adsorption effect.…”

Section: Discussionmentioning

confidence: 75%

“…The electron-transfer effect and the hydrogen bond effect account for the way how NH 3 affects As 2 O 3 adsorption; (2) combined with our previous study on the influences of O 2 , SO 2 , H 2 O, and CO 2 on As 2 O 3 adsorption, the electron-transfer effect is the dominating effect. 33 However, different from these gas species, NO x and NH 3 demonstrate a neutral or even negative impact on As 2 O 3 adsorption since the electron-transfer effect might be largely cancelled by other effects, especially by the adverse adsorption effect. The adverse adsorption effect only appears when one gas molecule (made of two kinds of atoms with high electronegativities) takes part in the process of As…”

Section: Discussionmentioning

confidence: 99%

Adsorption of NO_xwith NH₃on γ-Al₂O₃and Its Effects on the Adsorption of As₂O₃Based on DFT

Wang

2021

Ind. Eng. Chem. Res.

Self Cite

View full text Add to dashboard Cite

The characteristics of NO x (NO and NO2) and NH3 adsorptions and their impacts on As2O3 adsorption on γ-Al2O3 are essential for the development of catalyst protection technologies in the selective catalytic reduction (SCR) process. Mechanisms of the mentioned adsorption processes are calculated via density functional theory (DFT) in this study so as to reveal adsorption structures and other features. According to DFT calculation results, both NO x and NH3 could convert the physisorption structures from oxygen atoms of the first layer to chemisorption structures (with only one exception). In the meantime, other original chemisorption structures still belong to chemisorption even though their adsorption energies decrease a little. This phenomenon resulted from the different adsorption positions of NO x and NH3 on the surface of γ-Al2O3 and the changes of band structures incurred by the significantly increased electronegativity and nearby hydrogen bonds. Contents of this study could provide helpful information for understanding the behavior of γ-Al2O3 in the context of the SCR process.

show abstract

Adsorption mechanism of As2O3 on metal oxides (CaO, γ-Al2O3, α-Fe2O3): A density functional theory study

Zhao,

Wang,

Xie

et al. 2023

Applied Surface Science

View full text Add to dashboard Cite

Effects of O2, SO2, H2O and CO2 on As2O3 adsorption by γ-Al2O3 based on DFT analysis

Cited by 32 publications

References 25 publications

Exploring n‐type SiC film with ultralow work function Cs coating surface for solar cell anode

Exploring n‐type SiC film with ultralow work function Cs coating surface for solar cell anode

Adsorption of NO_xwith NH₃on γ-Al₂O₃and Its Effects on the Adsorption of As₂O₃Based on DFT

Adsorption mechanism of As2O3 on metal oxides (CaO, γ-Al2O3, α-Fe2O3): A density functional theory study

Contact Info

Product

Resources

About

Effects of O2, SO2, H2O and CO2 on As2O3 adsorption by γ-Al2O3 based on DFT analysis

Cited by 32 publications

References 25 publications

Exploring n‐type SiC film with ultralow work function Cs coating surface for solar cell anode

Exploring n‐type SiC film with ultralow work function Cs coating surface for solar cell anode

Adsorption of NOxwith NH3on γ-Al2O3and Its Effects on the Adsorption of As2O3Based on DFT

Adsorption mechanism of As2O3 on metal oxides (CaO, γ-Al2O3, α-Fe2O3): A density functional theory study

Contact Info

Product

Resources

About

Adsorption of NO_xwith NH₃on γ-Al₂O₃and Its Effects on the Adsorption of As₂O₃Based on DFT