First-principle investigation of thiophene adsorption on TM (Ni/Co/Mn)-doped (ZnO)15 nanotube

Yu, Ting; Cheng, Ping; Huang, Shiping; Wang, Peng; Tian, Hui

doi:10.1016/j.comptc.2015.01.008

Cited by 4 publications

(2 citation statements)

References 39 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Manganese (Mn) is opted to be used as a doping element to improve the magnetic properties of ZnO and avoid controversy over its magnetic source. The radius of Mn 2+ (0.083 nm) [2] is similar than that of Zn 2+ (0.074 nm) [2], and substituting Zn with Mn can reduce lattice distortion and improve crystal quality [3]. Experimental literature [4] reported that Mn and its oxides are nonmagnetic [4], and their precipitating capabilities did not affect their magnetic properties, thereby making the use of Mn beneficial in the study of magnetic sources.…”

Section: Introductionmentioning

confidence: 99%

Effect of different Mn doping and point vacancy ratios on the magnetic properties of ZnO

Hou

Guan

Wang

2021

Eur. Phys. J. Appl. Phys.

View full text Add to dashboard Cite

The magnetic source of Mn doping and Zn vacancy coexisting in ZnO is controversial. To solve this problem, this work used the generalized gradient approximation first-principle plane-wave ultrasoft pseudopotential + U method based on density functional theory to calculate the effect of different Mn doping to point vacancy ratios on the magnetic properties of ZnO. The formation energy of ZnO with different Mn-substituted Zn (MnZn) to oxygen/zinc vacancy (VO/VZn) ratios can be smaller and more stable in zinc (Zn)-rich conditions than in oxygen (O)-rich conditions. The ZnO system exhibits p-type half-metallic ferromagnetism when the MnZn to VZn ratio is 2: 1 or 2: 2. When the Mn doping amount is constant, the Zn vacancies increase and the total magnetic moment of the doped system decreases. For the ZnO system in which Mn doping and oxygen vacancies coexist, when the amount of oxygen vacancies is constant, with Mn doping increase, the magnetic moment becomes larger. Both Zn22Mn2O22 and Zn20Mn2O24 can achieve ferromagnetic characteristics above room temperature.

show abstract

Section: Introductionmentioning

confidence: 99%

Effect of different Mn doping and point vacancy ratios on the magnetic properties of ZnO

Hou

Guan

Wang

2021

Eur. Phys. J. Appl. Phys.

View full text Add to dashboard Cite

show abstract

“…Sulfur is present in fuels in the form of elemental sulfur, mercaptans, sulfides, thiophene, benzothiophene, dibenzothiophene, and their alkyl derivatives. Thus, many projects were carried out to concentrate on the desulfurization of thiophene (Zhang et al 2012;Yu et al 2015a;Shimoyama and Baba 2016).…”

Section: Introductionmentioning

confidence: 99%

Sulfur removal from model fuel by Zn impregnated retorted shale and with assistance of design of experiments

Lima

Borges

Braga

et al. 2018

Environ Sci Pollut Res

View full text Add to dashboard Cite

There is global concern about acid rain and other pollution which is caused by the consumption of oil. By decreasing sulfur content in the oil, we can reduce unwanted emissions and acid rain. Shale was used which is a solid waste generated in the pyrolysis of shale, impregnated with Zn as an adsorbent which removes sulfur present in fuels from the hexane/toluene model solution. An influence of the agitation time (60-180 min), temperature (25-35 °C), adsorbent mass (0.1-0.25 g), and initial sulfur concentration (100-250 ppm) factorial 24 with three central points totaling 19 experiments was applied to investigate the effect of the variables on the efficiency of sulfur removal in fuels. The values of the parameters tested for maximum sulfur removal were obtained as follows: contact time = 180 min, temperature = 35 °C, adsorbent mass = 0.25 g, and initial sulfur concentration = 100 ppm. The mathematical model proposed with R 99.97% satisfied the experimental data. This may provide a theoretical basis for new research and alternative uses for tailings of schist industrialization in order to evaluate its potential.

show abstract

Theoretical study on pure and doped B12N12 fullerenes as thiophene sensor

et al. 2018

View full text Add to dashboard Cite

First-principle investigation of thiophene adsorption on TM (Ni/Co/Mn)-doped (ZnO)15 nanotube

Cited by 4 publications

References 39 publications

Effect of different Mn doping and point vacancy ratios on the magnetic properties of ZnO

Effect of different Mn doping and point vacancy ratios on the magnetic properties of ZnO

Sulfur removal from model fuel by Zn impregnated retorted shale and with assistance of design of experiments

Theoretical study on pure and doped B12N12 fullerenes as thiophene sensor

Contact Info

Product

Resources

About