scholarly journals Creative Practices of Contemporary Art in Daily Life of Jakarta. SOIJST Vol. 1 (1):1-16

2018 ◽  
Author(s):  
Muhammad Haris Mahyuddin
Keyword(s):  
Contemporary Art ◽  
First Principles ◽  
Energy Barrier ◽  
Daily Life ◽  
First Principles Calculation ◽  
Surface Material ◽  
Activation Energy Barrier ◽  
Reactor Technology ◽  
Frame Work ◽  
Very High

An interesting prospective pseudomorphic overlayer on bcc surface material as implemented in Pd pseudomorphic overlayer on V(110) surface has been introduced in the frame work of first-principles calculation. Adsorption and decomposition of H2S molecule were calculated on this overlayer structure. In comparison, we also calculated them on their bare V(110) and Pd(111) surfaces. It was found that Pseudomorphic overlayer surface structure weakened the adsorption energy of H2S, SH, S and H compared to its bare Pd(111) and V(110) surfaces. Furthermore, Pd/V(110) surface was found to have higher activation energy barrier for H2S and SH dissociation than its bare Pd(111) and V(110) do. Pd/V(110) surface is predicted to be a promising catalyst membrane used in gas-shift reactor technology because besides its advantage to absorb hydrogen with very high permeation coefficient, sulfur atom is predicted to be adsorbed in a limited amount.

scholarly journals Metal-Ions Intercalation Mechanism in Layered Anode From First-Principles Calculation

2021 ◽  
Vol 9 ◽  
Author(s):  
Junbo Zhang ◽  
Xiaodong Lu ◽  
Jingjing Zhang ◽  
Han Li ◽  
Bowen Huang ◽  
...  
Keyword(s):  
Electrochemical Performance ◽  
Metal Ions ◽  
First Principles ◽  
Energy Barrier ◽  
Structural Changes ◽  
First Principles Calculation ◽  
Migration Energy ◽  
Elastic Band ◽  
Na Ions ◽  
Zn Ions

Layered structure (MoS2) has the potential use as an anode in metal-ions (M-ions) batteries. Here, first-principles calculations are used to systematically investigate the diffusion mechanisms and structural changes of MoS2 as anode in lithium (Li)-, sodium (Na)-, magnesium (Mg)- and Zinc (Zn)-ions batteries. Li and Na ions are shown to be stored in the MoS2 anode material due to the strong adsorption energies (~−2.25 eV), in contrast to a relatively weak adsorption of Mg and Zn ions for the pristine MoS2. To rationalize the results, we evaluate the charge transfer from the M-ions to the MoS2 anode, and find a significant hybridization between the adsorbed atoms and S atoms in the MoS2 anode. Furthermore, the migration energy barriers of M ions are explored using first-principles with the climbing image nudged elastic band (CINEB) method, and the migration energy barrier is in the order of Zn > Mg > Li > Na ions. Our results combined with the electrochemical performance experiments show that Li- and Na-ions batteries have good cycle and rate performance due to low ions migration energy barrier and high storage capability. However, the MoS2 anode shows poor electrochemical performance in Zn- and Mg-ions batteries, especially Zn-ion batteries. Further analysis reveals that the MoS2 structure undergoes the phase transformation from 2H to 1T during the intercalation of Li and Na ions, leading to strong interaction between M ions and the anode, and thus higher electrochemical performance, which, however, is difficult to occur in Mg- and Zn-ions batteries. This work focuses on the theoretical aspects of M-ions intercalation, and our findings may stimulate the experimental work for the intercalation of multi-ions to maximize the capacity of anode in M-ions batteries.

Crystal structure and thermoelectric properties of ReSi1.75 silicide

2002 ◽  
Vol 753 ◽  
Author(s):  
J-J Gu ◽  
K. Kuwabara ◽  
K. Tanaka ◽  
H. Inui ◽  
M. Yamaguchi ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Electron Microscopy ◽  
Thermoelectric Properties ◽  
First Principles ◽  
Figure Of Merit ◽  
First Principles Calculation ◽  
Dimensionless Figure Of Merit ◽  
Transmission Electron ◽  
P Type ◽  
Very High

ABSTRACTThe crystal structure of the defect disilicide formed with Re (ReSi1.75) has been refined by transmission electron microscopy combined with first-principles calculation. The crystal structure is monoclinic with the space group Cm (mc44) due to an ordered arrangement of vacancies on Si sites in the underlying (parent) C11b lattice. The thermoelectric properties of ReSi1.75 are highly anisotropic. Its electrical conduction is of n-type when measure along [001] while it is of p-type when measured along [100]. Although the value of Seebeck coefficient along [100] is moderately high (150–200 μV/K), it is very high along [001] (250–300 μV/K). As a result, a very high value of dimensionless figure of merit (ZT) of 0.7 is achieved at 1073 K when measured along [001].

N–H bond activation in ammonia by TM-SSZ-13 (Fe, Co, Ni and Cu) zeolites: a first-principles calculation

2019 ◽  
Vol 21 (3) ◽  
pp. 1506-1513 ◽  
Author(s):  
Linxia Wang ◽  
Haijun Chen ◽  
Weichao Wang
Keyword(s):  
First Principles ◽  
Energy Barrier ◽  
Bond Activation ◽  
First Principles Calculation

For Cu-SSZ-13, the lowest unoccupancy of b1g (dx2−y2) promotes the NH3 activation with an energy barrier of 1.26 eV.

First-principles study of the structural and electronic properties of Sr1−xMxSi2 (M=Ca and Ba)

2019 ◽  
Vol 33 (07) ◽  
pp. 1950039
Author(s):  
N. Q. Jiang ◽  
Z. J. Chen ◽  
T. H. Chen
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
First Principles Calculation ◽  
Functional Theory ◽  
Structure Transition ◽  
Ca Doping ◽  
Structural And Electronic Properties ◽  
Frame Work ◽  
Structure Calculations

We investigated the structural and electronic properties of Sr[Formula: see text]M[Formula: see text]Si2 (M[Formula: see text]=[Formula: see text]Ca and Ba) (x[Formula: see text]=[Formula: see text]0, 0.25, 0.5, 0.75 and 1) by the first-principles calculation in the frame work of density-functional theory. It was found that the structure of Sr[Formula: see text]Ca[Formula: see text]Si2 is evidently compressed with increasing the Ca content. On the other hand, the incorporation of Ba cause the swelling crystal structure. A structure transition for Sr[Formula: see text]M[Formula: see text]Si2 (M[Formula: see text]=[Formula: see text]Ca and Ba) from cubic to tetragonal appear when the doping concentration is 0.5. Band structure calculations indicated that the bandgap decrease or even disappear with increasing Ca atoms, which suggesting the transition from the semiconductor to the metal for SrSi2. Whereas, the semiconducting bandgap increases with the incorporation of Ba atoms. Our results imply that the thermoelectric properties of SrSi2-based alloys can be further enhanced by increasing Ca doping content, Ca-doped SrSi2 is a promising thermoelectric material.

ADSORPTION PROPERTIES OF N2 ON Be(0001) SURFACE: A FIRST-PRINCIPLES CALCULATION

2010 ◽  
Vol 24 (09) ◽  
pp. 859-865 ◽  
Author(s):  
SHUANG-XI WANG ◽  
YU YANG ◽  
BO SUN ◽  
RONG-WU LI ◽  
SHAO-JUN LIU ◽  
...  
Keyword(s):  
Potential Energy ◽  
First Principles ◽  
Energy Barrier ◽  
Potential Energy Surfaces ◽  
Adsorption Properties ◽  
First Principles Calculation ◽  
Densities Of States ◽  
Electronic Densities ◽  
Automotive Catalytic Converters ◽  
Energy Surfaces

We study the adsorption properties of the N 2 molecule on the Be (0001) surface by calculating the potential energy surfaces and analyzing the electronic densities of states. It is found that the N 2 molecule cannot adsorb molecularly on the clean Be surface, and the dissociation energy barrier of N 2 is estimated to be as large as 4.10 eV. Our studies indicate that the Be surfaces cannot be used as N 2 cleaners, but might be used to drive out N 2 molecules in automotive catalytic converters.

FIRST PRINCIPLES CALCULATION OF THE PHONON SPECTRA OF SOLIDS

1981 ◽  
Vol 42 (C6) ◽  
pp. C6-625-C6-627 ◽  
Author(s):  
P. E. Van Camp ◽  
V. E. Van Doren ◽  
J. T. Devreese
Keyword(s):  
First Principles ◽  
First Principles Calculation ◽  
Phonon Spectra
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