scholarly journals Adsorption Behaviors of Cobalt on the Graphite and SiC Surface: A First-Principles Study

2017 ◽  
Vol 2017 ◽  
pp. 1-8
Author(s):  
Wenyi Wang ◽  
Chuan Li ◽  
Jianzhu Cao ◽  
Chao Fang
Keyword(s):  
Charge Density ◽  
Density Of States ◽  
Adsorption Energy ◽  
Energy Charge ◽  
Density Difference ◽  
Primary Circuit ◽  
Hollow Site ◽  
Operation Conditions ◽  
Charge Density Difference ◽  
Adsorption Behaviors

Graphite and silicon carbide (SiC) are important materials of fuel elements in High Temperature Reactor-Pebble-bed Modules (HTR-PM) and it is essential to analyze the source term about the radioactive products adsorbed on graphite and SiC surface in HTR-PM. In this article, the adsorption behaviors of activation product Cobalt (Co) on graphite and SiC surface have been studied with the first-principle calculation, including the adsorption energy, charge density difference, density of states, and adsorption ratios. It shows that the adsorption behaviors of Co on graphite and SiC both belong to chemisorption, with an adsorption energy 2.971 eV located at the Hollow site and 6.677 eV located at the hcp-Hollow site, respectively. Combining the charge density difference and density of states, it indicates that the interaction of Co-SiC system is stronger than Co-graphite system. Furthermore, the variation of adsorption ratios of Co on different substrate is obtained by a model of grand canonical ensemble, and it is found that when the temperature is close to 650 K and 1700 K for graphite surface and SiC surface, respectively, the Co adatom on the substrate will desorb dramatically. These results show that SiC layer in fuel element could obstruct the diffusion of Co effectively in normal and accidental operation conditions, but the graphite may become a carrier of Co radioactivity nuclide in the primary circuit of HTR-PM.

Electronic properties and lattice configurations of Au/CH3NH3PbI3 interface

2017 ◽  
Vol 31 (18) ◽  
pp. 1750199 ◽  
Author(s):  
F. J. Si ◽  
W. Hu ◽  
F. L. Tang ◽  
Y. W. Cheng ◽  
H. T. Xue
Keyword(s):  
Binding Energy ◽  
Charge Density ◽  
Density Of States ◽  
First Principles ◽  
Lattice Mismatch ◽  
Lattice Structure ◽  
Electronic States ◽  
Density Difference ◽  
First Principles Calculations ◽  
Charge Density Difference

The lattice structure, interface binding energy, density of states, charge density difference and Bader charges of Au (100)/CH3NH3PbI3 (MAPbI3) (100) interface were studied with the first-principles calculations. The lattice mismatch of the Au (100)/MAPbI3 (100) interface is 3.48%. The interface binding energy is −0.124 J/m2. There is a small amount of electronic states nearby the interface through analyzing the density of states of the interface. In addition, the atom orbital has hybridizations nearby the interface. Through analyzing charge density difference and Bader charges, it is found that there is obvious charge transfer at the interface.

scholarly journals Teaching Practice of Charge Density Difference in Electronic Structure Analysis

Daxue Huaxue ◽  
2021 ◽  
Vol 0 (0) ◽  
pp. 2107125-0
Author(s):  
Jiafei Zhang ◽  
Ge Bai ◽  
Yuxing Xu ◽  
Wenqing Wu ◽  
Ya Liu ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Charge Density ◽  
Structure Analysis ◽  
Teaching Practice ◽  
Density Difference ◽  
Charge Density Difference

scholarly journals A DFT Study on the Adsorption of H2S and SO2 on Ni Doped MoS2 Monolayer

Nanomaterials ◽  
2018 ◽  
Vol 8 (9) ◽  
pp. 646 ◽  
Author(s):  
Huangli Wei ◽  
Yingang Gui ◽  
Jian Kang ◽  
Weibo Wang ◽  
Chao Tang
Keyword(s):  
Density Of States ◽  
Adsorption Energy ◽  
First Principles ◽  
Structural Parameters ◽  
Energy Charge ◽  
Interaction Mechanism ◽  
First Principles Calculation ◽  
Mos2 Monolayer ◽  
Strong Adsorption ◽  
Main Decomposition

In this paper, a Ni-doped MoS2 monolayer (Ni-MoS2) has been proposed as a novel gas adsorbent to be used in SF6-insulated equipment. Based on the first-principles calculation, the adsorption properties of Ni-MoS2 to SO2 and H2S molecules, the main decomposition components of SF6 under a partial discharge (PD) condition have been studied. The adsorption energy, charge transfer, and structural parameters have been analyzed to find the most stable gas-adsorbed Ni-MoS2. Furthermore, the density of states (DOS), projected density of states (PDOS), and electron density difference were employed to explore the interaction mechanism between SO2, H2S, and the Ni-MoS2 surface. It is found that the H2S molecule and SO2 molecule interact with the Ni-MoS2 surface by strong adsorption energy. Therefore, we conclude that the interaction between these two kinds of gases and the Ni-MoS2 monolayer belongs to chemisorption, and the Ni-MoS2 monolayer might be a promising gas adsorbent for the fault recovery of SF6-insulated equipment. Additionally, we have to point out that all of the conclusions only considered the final adsorption energy, the barrier in the transition state has not been analyzed in this paper.

Distribution of charge and matter in nuclei: Charge density difference ofPb206andTl205

1985 ◽  
Vol 32 (6) ◽  
pp. 2173-2175 ◽  
Author(s):  
L. S. Celenza ◽  
A. Harindranath ◽  
C. M. Shakin
Keyword(s):  
Charge Density ◽  
Density Difference ◽  
Charge Density Difference

scholarly journals Enhanced thermoelectric performance in Sb–Br codoped Bi2Se3 with complex electronic structure and chemical bond softening

RSC Advances ◽  
2022 ◽  
Vol 12 (3) ◽  
pp. 1653-1662
Author(s):  
Ju Zhang ◽  
Shiqi Zhong ◽  
San-Huang Ke
Keyword(s):  
Electronic Structure ◽  
Charge Density ◽  
Chemical Bond ◽  
Density Difference ◽  
Thermoelectric Performance ◽  
Charge Density Difference ◽  
Bond Softening

A detailed description of the charge density difference of BiSb(Se0.92Br0.08)3.

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