A DFT investigation on group 8B transition metal-doped silicon carbide nanotubes for hydrogen storage application

2018 ◽  
Vol 439 ◽  
pp. 494-505 ◽  
Author(s):  
Chanukorn Tabtimsai ◽  
Vithaya Ruangpornvisuti ◽  
Sarawut Tontapha ◽  
Banchob Wanno
Keyword(s):  
Silicon Carbide ◽  
Transition Metal ◽  
Hydrogen Storage ◽  
Silicon Carbide Nanotubes ◽  
Doped Silicon ◽  
Metal Doped

A review on transition metal doped silicon carbide

2019 ◽  
Vol 45 (7) ◽  
pp. 8069-8080 ◽  
Author(s):  
Abdul Majid ◽  
Naema Rani ◽  
Muhammad Faheem Malik ◽  
Naeem Ahmad ◽  
Najam-al-Hassan ◽  
...  
Keyword(s):  
Silicon Carbide ◽  
Transition Metal ◽  
Doped Silicon ◽  
Metal Doped

Electronic Structure and Magnetic Properties of Transition Metal Doped Silicon Carbide in Different Polytypes

2006 ◽  
Vol 527-529 ◽  
pp. 641-646 ◽  
Author(s):  
M.S. Miao ◽  
Walter R.L. Lambrecht
Keyword(s):  
Silicon Carbide ◽  
Transition Metal ◽  
Exchange Interaction ◽  
Density Functional ◽  
Magnetic Interactions ◽  
Orbital Method ◽  
Full Potential ◽  
Local Exchange ◽  
Doped Silicon ◽  
Metal Doped

We report density functional calculations using the full-potential linearized muffin-tin orbital method on early first row transition metal doped Silicon Carbide in both cubic (3C) and hexagonal (4H) polytypes. The energy levels in the gap for Ti, V and Cr are in good agreement with the available photoluminescence experiments. Our calculation shows that the Ti impurity is active for 4H but not for 3C, while V and Cr impurities are active for both polytypes. The magnetic interactions are very different for Cr and Mn. Cr shows a very local exchange interaction that decays rapidly, which is similar for different polytypes and different sites. The exchange interaction for Mn is quite long range and is very sensitive to the location of the Mn pairs.

Ab initiostudies of magnetism in transition-metal-doped silicon carbide

2007 ◽  
Vol 76 (16) ◽  
Author(s):  
Andrei V. Los ◽  
Andrei N. Timoshevskii ◽  
Victor F. Los ◽  
Sergey A. Kalkuta
Keyword(s):  
Silicon Carbide ◽  
Transition Metal ◽  
Doped Silicon ◽  
Metal Doped

Design guidelines for transition metals as interstitial emitters in silicon nanocrystals to tune photoluminescence properties: zinc as biocompatible example

Nanoscale ◽  
2020 ◽  
Vol 12 (37) ◽  
pp. 19340-19349
Author(s):  
Dirk König ◽  
Richard D. Tilley ◽  
Sean C. Smith
Keyword(s):  
Medical Imaging ◽  
Transition Metal ◽  
Transition Metals ◽  
Silicon Nanocrystals ◽  
Design Guidelines ◽  
Photoluminescence Properties ◽  
Design Rules ◽  
Doped Silicon ◽  
Metal Doped ◽  
Microwave Excitation

General photoluminescence design rules for interstitial transition-metal-doped silicon nanocrystals are derived; Zn shows excellent properties for medical imaging and plasmonic microwave excitation to exactly eliminate marked cells.

A study on the adsorptions of SO2 on pristine and phosphorus-doped silicon carbide nanotubes as potential gas sensors

2020 ◽  
Vol 46 (16) ◽  
pp. 25171-25188 ◽  
Author(s):  
Wang-qiang Lin ◽  
Fang Li ◽  
Guang-hui Chen ◽  
Song-tao Xiao ◽  
Ling-yu Wang ◽  
...  
Keyword(s):  
Silicon Carbide ◽  
Gas Sensors ◽  
Silicon Carbide Nanotubes ◽  
Doped Silicon ◽  
Phosphorus Doped

scholarly journals First-Principles Study on Hydrogen Storage Performance of Transition Metal-Doped Zeolite Template Carbon

Crystals ◽  
2019 ◽  
Vol 9 (8) ◽  
pp. 397 ◽  
Author(s):  
Han ◽  
Lv ◽  
Sun ◽  
Song
Keyword(s):  
Binding Energy ◽  
Transition Metal ◽  
Hydrogen Storage ◽  
First Principles ◽  
Hydrogen Adsorption ◽  
Storage Performance ◽  
Metal Atoms ◽  
Transition Metal Atoms ◽  
Metal Doped ◽  
Hydrogen Storage Performance

The hydrogen adsorption characteristics and mechanism of transition metal-doped zeolite template carbon (ZTC) as a novel porous material are studied by theoretical calculations employing first-principle all-electron atomic orbital method based on density functional theory. The stability of transition metal atoms (Sc, Ti, and V) decorated on zeolite template carbon is investigated by calculating the absorption binding energy. The adsorption configurations of the doped metal atom and adsorbed hydrogen are obtained from the energy functional minimization of first-principles calculations. The underlying mechanism for improving hydrogen storage performance of ZTC by doping transition metal atoms are explored through analyzing charge/spin populations of metal atoms in combination with the calculated results of hydrogen adsorption quantity and binding energy. To improve the hydrogen storage capability, the Sc, Ti, and V are individually introduced into the ZTC model according to the triplex axisymmetry. The hydrogen storage properties of ZTC decorated with different metal atoms are characterized by the adsorption energy and structure of several hydrogen atoms. The more energetically stable complex system with higher binding energy and adsorbing distance of hydrogen than lithium-doped ZTC can be achieved by doping Sc, Ti, V atoms in ZTC, which is expected to fulfill the substantial safe hydrogen storage by increasing hydrogen capacity with multi-sites doping of transition metal atoms. The present investigation provides a theoretical basis and predictions for the following experimental research and design of porous materials for hydrogen storage.

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