Removal of oxytetracycline promoted by manganese-doped biochar based on density functional theory calculations: Comprehensive evaluation of the effect of transition metal doping

2021 ◽  
pp. 150268
Author(s):  
Zhipeng Dai ◽  
Lu Zhao ◽  
Shuchuan Peng ◽  
Zhengbo Yue ◽  
Xinyuan Zhan ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Density Functional ◽  
Comprehensive Evaluation ◽  
Density Functional Theory Calculations ◽  
Transition Metal Doping ◽  
Metal Doping ◽  
Functional Theory

Transition-metal doping induces the transition of electronic and magnetic properties in armchair MoS2 nanoribbons

2017 ◽  
Vol 19 (36) ◽  
pp. 24594-24604 ◽  
Author(s):  
Jing Pan ◽  
Rui Wang ◽  
Xiaoyu Zhou ◽  
Jiansheng Zhong ◽  
Xiaoyong Xu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Electronic Structure ◽  
Transition Metal ◽  
Density Functional ◽  
Transition Metal Doping ◽  
Hydrogen Passivation ◽  
Metal Doping ◽  
Functional Theory ◽  
Electronic And Magnetic Properties

The electronic structure, magnetic properties and stability of transition-metal (TM) doped armchair MoS2 nanoribbons (AMoS2NRs) with full hydrogen passivation have been investigated using density functional theory.

scholarly journals Substitutional 4d transition metal doping in atomically thin lead

RSC Advances ◽  
2021 ◽  
Vol 11 (11) ◽  
pp. 6182-6187
Author(s):  
Daniel Hashemi ◽  
Hideo Iizuka
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Transition Metal ◽  
Dilute Magnetic Semiconductor ◽  
Density Functional ◽  
Magnetic Semiconductor ◽  
Transition Metal Doping ◽  
Metal Doping ◽  
Functional Theory ◽  
Electronic And Magnetic Properties

To study the potential of plumbene as a dilute magnetic semiconductor, we computationally investigate the structural, electronic, and magnetic properties of 4d transition metal (TM) doped plumbene using density functional theory (DFT).

scholarly journals Detection of adsorbed transition-metal porphyrins by spin-dependent conductance of graphene nanoribbon

RSC Advances ◽  
2017 ◽  
Vol 7 (46) ◽  
pp. 29112-29121 ◽  
Author(s):  
Peter Kratzer ◽  
Sherif Abdulkader Tawfik ◽  
Xiang Yuan Cui ◽  
Catherine Stampfl
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Electronic Transport ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Graphene Nanoribbon ◽  
Functional Theory ◽  
Metal Porphyrins

Electronic transport in a zig-zag-edge graphene nanoribbon (GNR) and its modification by adsorbed transition metal porphyrins is studied by means of density functional theory calculations.

A computational study of hydrogen doping induced metal-to-insulator transition in CaFeO3, SrFeO3, BaFeO3 and SmMnO3

2019 ◽  
Vol 21 (45) ◽  
pp. 25397-25405
Author(s):  
Shukai Yao ◽  
Pilsun Yoo ◽  
Peilin Liao
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
First Principles ◽  
Density Functional ◽  
Computational Study ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Hydrogen Doping ◽  
Gap Opening ◽  
Metal To Insulator Transition

First principles density functional theory calculations were performed to identify transition metal perovskites CaFeO3, SrFeO3, BaFeO3 and SmMnO3 as promising candidates with large band gap opening upon hydrogen doping.

scholarly journals Water dissociation and association on mirror twin boundaries in two-dimensional MoSe2: insights from density functional theory calculations

2021 ◽  
Author(s):  
Thomas Joseph ◽  
Mahdi Ghorbani-Asl ◽  
Matthias Batzill ◽  
Arkady V Krasheninnikov
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Point Defects ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Water Dissociation ◽  
Water Molecules ◽  
Two Dimensional ◽  
Functional Theory ◽  
Adsorption And Dissociation

The adsorption and dissociation of water molecules on two-dimensional transition metal dichalco- genides (TMDs) is expected to be dominated by point defects, such as vacancies, and edges. At the same...

scholarly journals Generalised stacking fault energies of copper alloys - density functional theory calculations

2019 ◽  
Vol 55 (2) ◽  
pp. 271-282
Author(s):  
M. Muzyk ◽  
K.J. Kurzydłowski
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Density Functional ◽  
Copper Alloys ◽  
Density Functional Theory Calculations ◽  
Stacking Fault ◽  
Alloying Element ◽  
Functional Theory ◽  
Work Hardening Rate ◽  
Stacking Fault Energies

Generalised stacking fault energies of copper alloys have been calculated using density functional theory. Stacking fault energy of copper alloys is correlated with the d?electrons number of transition metal alloying element. The tendency to twiningis also modified by the presence of alloying element in the deformation plane. The results suggest that Cu ?transition metal alloys with such elements as Cr, Mo, W, Mn, Re are expected to exhibit great work hardening rate due to the tendency to emission of the partial dislocations.

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