scholarly journals Adsorption performance of M-doped (M = Ti and Cr) gallium nitride nanosheets towards SO2 and NO2: a DFT-D calculation

RSC Advances ◽  
2020 ◽  
Vol 10 (46) ◽  
pp. 27805-27814
Author(s):  
Hossein Roohi ◽  
Nastaran Askari Ardehjani
Keyword(s):  
Gallium Nitride ◽  
Transition Metals ◽  
Adsorption Behavior ◽  
Adsorption Performance ◽  
Metal Doped ◽  
Ti Doping

The influences of transition metals (Cr and Ti) doping on the adsorption behavior of SO2 and NO2 gases on the metal doped Gallium Nitride Nanosheet (GaNNS) were explored at Grimme-corrected PBE/double numerical plus polarization (DNP) level of theory.

Physico-chemical characterization of metal-doped bone chars and their adsorption behavior for water defluoridation

2015 ◽  
Vol 355 ◽  
pp. 748-760 ◽  
Author(s):  
C.K. Rojas-Mayorga ◽  
A. Bonilla-Petriciolet ◽  
J. Silvestre-Albero ◽  
I.A. Aguayo-Villarreal ◽  
D.I. Mendoza-Castillo
Keyword(s):  
Chemical Characterization ◽  
Adsorption Behavior ◽  
Physico Chemical ◽  
Metal Doped

scholarly journals Synthesis of a novel isatin and ethylenediamine modified resin and effective adsorption behavior towards Orange G

RSC Advances ◽  
2019 ◽  
Vol 9 (2) ◽  
pp. 801-809 ◽  
Author(s):  
Chai Yin ◽  
Chao Xu ◽  
Wenhao Yu ◽  
Yuxiang Jia ◽  
Weizhi Sun ◽  
...  
Keyword(s):  
Adsorption Capacity ◽  
Functional Groups ◽  
Adsorption Behavior ◽  
Acid Dye ◽  
Adsorption Performance ◽  
Orange G ◽  
Enhanced Adsorption ◽  
Modified Resin

Three types of resins prepared by carbonyl/amino modification based on CMPS displayed enhanced adsorption capacity towards acid dye Orange G and the resin 135-I-EDA that has two functional groups showed the best adsorption performance.

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.

Photocatalytic Activities of Transition Metal-Doped TiO2 Nano-Powders by Sonochemical Method and their Physicochemical Properties

2011 ◽  
Vol 695 ◽  
pp. 129-132 ◽  
Author(s):  
Ah Young Choi ◽  
Yamaguchi Tokutaro ◽  
Sung Hun Cho ◽  
Chul Hee Han
Keyword(s):  
Transition Metal ◽  
Transition Metals ◽  
Physicochemical Properties ◽  
Photocatalytic Oxidation ◽  
Cell Model ◽  
Sonochemical Method ◽  
Photocatalytic Activities ◽  
Metal Doped ◽  
Binding Energy Calculations

With respect to metal doping into TiO2, the doping limits for V, Cr, Zr, Nb, Mo, and W are predicted to be higher than other transition metals according to the binding energy calculations in a unit cell model of anatase TiO2, which suggests that Cr and W can be doped into anatase structure more easily than Ag or Pt, for example. Our investigation has twofold research objectives. One is to prepare metal-doped TiO2 nano-powders from these transition metals, and the other is to test photocatalytic activity of each resulting powder. For the former, sonochemical process has been used to produce Cr-doped, W-doped, Ag-doped, and Pt-doped TiO2 nanoparticles. For the latter, we have performed photocatalytic oxidation of methylene blue. The combined results of the morphology and photocatalytic activites have enabled characterization of the physicochemical properties of these transition metal-doped nanoparticles.

Properties Predicting of Transition Metal-Doped Anatase TiO2

2009 ◽  
Vol 620-622 ◽  
pp. 703-706 ◽  
Author(s):  
Xiao Guang Qu ◽  
Wen Xiu Liu ◽  
Jing Ma ◽  
Dan Ni Yu ◽  
Wen Bin Cao ◽  
...  
Keyword(s):  
Binding Energy ◽  
Transition Metals ◽  
Band Structure ◽  
Density Of States ◽  
Periodic System ◽  
First Principles ◽  
Anatase Tio2 ◽  
Calculated Binding Energy ◽  
Anatase Structure ◽  
Metal Doped

The binding energy of anatase TiO2, in which the Ti was substituted by other transition metals in the 4th, 5th and 6th periods of the periodic system of the elements, has been calculated by using first principles method. The doping limits of V, Cr, Zr, Nb, Mo and W are 61.5%, 39.7%, 88.2%, 100.0%, 65.0%, and 63.2%, respectively predicted by the calculated binding energy, while the doping limits of other transition metals are much lower. So, these transition metals can easily be doped into the anatase structure theoretically while it is difficult for the others. And the band structure and density of states (DOS) of V, Cr, Zr, Nb, Mo and W doped anatase TiO2 have also been calculated and analyzed.

Frist-Principles Study of Hydrogen Atom Diffusion on Transition Metal Doped Mg(0001) Surface

2013 ◽  
Vol 873 ◽  
pp. 101-109 ◽  
Author(s):  
Zhi Wen Wang ◽  
Xin Jun Guo ◽  
Wei Yuan ◽  
Zhi Yan Ding
Keyword(s):  
Hydrogen Atom ◽  
Transition Metals ◽  
Density Functional ◽  
Atom Diffusion ◽  
Charge Density Difference ◽  
The Density Functional Theory ◽  
Diffusion Paths ◽  
The Stability ◽  
Metal Doped ◽  
Diffusion Of Hydrogen

First-principles calculations within the density functional theory (DFT) have been carried out to study the interaction of hydrogen atom with transition metals (Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn) doped Mg (0001) surfaces. First we have calculated the stability of the transition metals atom on the Mg surface, On the basis of the energetic criteria, all the elements except Zn prefer to substitute one of the Mg atoms from the second layer, while Zn tend to substitute one of the Mg atoms from the first layer. In the second step, we have studied the interaction between hydrogen atom and the transition metals doped Mg (0001) surface.we have studied the interaction of a hydrogen atom with the transition metals doped Mg (0001) surface. The results show that for transition metals atoms doped Mg (0001) surface in the second layer, it not only enhances the chemisorption interaction between hydrogen atom and Mg surface, but also it benefits hydrogen atom diffusion in Mg bulk with relatively more diffusion paths. However, when the Mg surface doped by elements such as Sc, Ti, V, Cu and Zn, hydrogen atom chooses to bond with transition metals atom and block the diffusion of hydrogen atom into Mg bulk, while when the Mg surface doped by elements such as Cr, Mn, Fe, Co and Ni, hydrogen atom chooses to leave from transition metals atom thereby promoting the diffusion of hydrogen atom diffusion into Mg bulk. Charge density difference plots shows that electrons are transferred from electronic states of transition metals atom to the orbital of hydrogen atom which cause attractive interactions between hydrogen atom and transition metals atom and reduce the energy barrier of the hydrogen atom diffusion into Mg bulk. Our results show that useing transition metals (Cr, Mn, Fe, Co and Ni) as catalysts for the hydrogenation/dehydrogenation of Mg bulk samples and provide more diffusion paths of hydrogen atom, they are beneficial for the diffusion of hydrogen atom to Mg bulk and improve significantly the hydrogenation kinetics property of Mg surface.

scholarly journals Adsorption performance of antimony by modified iron powder

RSC Advances ◽  
2019 ◽  
Vol 9 (54) ◽  
pp. 31645-31653 ◽  
Author(s):  
Chun Zhang ◽  
Haiyan Jiang ◽  
Yumei Deng ◽  
Aihe Wang
Keyword(s):  
Adsorption Capacity ◽  
Ball Milling ◽  
Iron Powder ◽  
Low Cost ◽  
Adsorption Behavior ◽  
Acid Modification ◽  
Iron Powders ◽  
Adsorption Performance ◽  
Application Potential

Modified iron powders were obtained by ball-milling and acid modification and the adsorption behavior and mechanism for Sb(iii) and Sb(v) analyzed. The improved adsorption capacity and low cost show the application potential of the modified material.

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