scholarly journals DFT insight into the effect of Cu atoms on adsorption and dissociation of CO2 over a Pd8/ TiO2(101) surface

RSC Advances ◽  
2021 ◽  
Vol 11 (28) ◽  
pp. 17391-17398
Author(s):  
Li Liu ◽  
Pingli Lv
Keyword(s):  
Band Center ◽  
Polarization Charge ◽  
Charge Center ◽  
Positive Polarization ◽  
Adsorption And Dissociation ◽  
Insight Into

The Cu atom provides the positive polarization charge center to enhance CO2 adsorption and up-shifts its d-band center to improve the activation of CO2.

Theoretical insight into adsorption and dissociation of water on NiCr binary alloy surfaces: Early-stage oxidation mechanism

2021 ◽  
Vol 130 (11) ◽  
pp. 115303
Author(s):  
Ya-Ru Yin ◽  
Cui-Lan Ren ◽  
Zhao-Feng Liang ◽  
Jian-Xing Dai ◽  
He-Fei Huang ◽  
...  
Keyword(s):  
Binary Alloy ◽  
Early Stage ◽  
Oxidation Mechanism ◽  
Adsorption And Dissociation ◽  
Theoretical Insight ◽  
Insight Into

FeOx/FeP hybrid nanorods neutral hydrogen evolution electrocatalysis: insight into interface

2018 ◽  
Vol 6 (20) ◽  
pp. 9467-9472 ◽  
Author(s):  
Jianwen Huang ◽  
Ying Su ◽  
Yadong Zhang ◽  
Wenqi Wu ◽  
Chunyang Wu ◽  
...  
Keyword(s):  
Catalytic Activity ◽  
Hydrogen Evolution ◽  
Water Adsorption ◽  
Neutral Hydrogen ◽  
Interface Effect ◽  
Tafel Slope ◽  
Adsorption And Dissociation ◽  
Insight Into

The introduction of the FeOx/FeP interface effect not only facilitates the water adsorption and dissociation in neutral HER, but also modifies the ΔG(H*) of FeP, exhibiting remarkable catalytic activity with a Tafel slope as low as 47 mV dec−1.

Mechanistic Insight into H2S Adsorption and Dissociation on MoP(010): A Density Functional Investigation

2017 ◽  
Vol 1142 ◽  
pp. 300-305
Author(s):  
Gui Xia Li ◽  
Hou Yu Zhu ◽  
Lian Ming Zhao ◽  
Wen Yue Guo ◽  
Xiao Qing Lu ◽  
...  
Keyword(s):  
Density Functional ◽  
Co Adsorption ◽  
Adsorbed Species ◽  
Functional Theory ◽  
Mechanistic Insight ◽  
Structure Sensitive ◽  
Bond Scission ◽  
Functional Investigation ◽  
Adsorption And Dissociation ◽  
Insight Into

H2S adsorption and dissociation on MoP(010) were investigated using density functional theory (DFT) together with periodic slab models. Several different possibilities for H2S, SH, S and H adsorption were considered. Our results show that the H2S, SH and H prefer to adsorb at bridge site, while S adsorbs preferentially at hcp and bridge sites. Additionally, the optimum co-adsorption configurations for SH/H and S/H were determined. The results indicate that the co-adsorbed species repel each other slightly on MoP(010) surface. Finally, the potential energy profile of H2S dissociation on MoP(010) surface was given out. The dissociation energy barriers of the S–H bond scission exhibit that H2S prefers to dissociate on MoP(010) surface. When compared with MoP(001) surface, the obvious differences in H2S decomposition arise demonstrate that the MoP-based catalysts are structure-sensitive.

First principle calculations of hydrogen sulfide adsorption and dissociation on pure Pd (111) and Au (111), and alloy Pd/Au (111) and Au/Pd (111) surfaces

2014 ◽  
Vol 13 (08) ◽  
pp. 1450065 ◽  
Author(s):  
Na Liu ◽  
Xue-Ye Wang ◽  
Ya-Li Wan
Keyword(s):  
Hydrogen Sulfide ◽  
Metal Surfaces ◽  
Density Functional ◽  
Generalized Gradient ◽  
Dissociation Process ◽  
Functional Theory ◽  
Band Center ◽  
Plane Wave Method ◽  
Adsorption Energies ◽  
Adsorption And Dissociation

The hydrogen sulfide adsorption and dissociation on pure Pd (111) and Au (111), alloy Pd / Au (111) and Au / Pd (111) surfaces have been investigated using the pseudo-potential plane wave method within the generalized-gradient approximation density functional theory (GGA+DFT). The results show that H 2 S tends to be adsorbed on top site, HS prefers to locate on bridge site, and the S and H locate on fcc site on various surfaces. Compared the adsorption of sulfur-containing species and hydrogen on pure and alloy metal surfaces, a similar trend of adsorption energies on the metal surfaces ( Pd / Au (111) > Pd (111) > Au (111) > Au / Pd (111)) is found. In addition, the dissociation process on the Pd (111) and Pd / Au (111) surfaces is predicted to be exothermic. However, on Au (111) and Au / Pd (111), the dissociation process is endothermic. The work reveals that H 2 S dissociation is more likely to happen on Pd / Au (111) surface. Finally, the adsorption energies of adsorbate on metal surfaces have strong correlation with the d-band center. The d-band center moves away from the Fermi level, and the adsorption energy decreases. According to the LDOS analysis, the inner Au atoms of Pd / Au (111) can enhance the top-layer d-band intensity, whereas the inner Pd atoms of Au / Pd (111) cause the opposite effect. The further electronic state analysis reveals the interaction between H 2 S and metal surfaces.

DFT insight into the effect of potassium on the adsorption, activation and dissociation of CO2 over Fe-based catalysts

2018 ◽  
Vol 20 (21) ◽  
pp. 14694-14707 ◽  
Author(s):  
Xiaowa Nie ◽  
Linlin Meng ◽  
Haozhi Wang ◽  
Yonggang Chen ◽  
Xinwen Guo ◽  
...  
Keyword(s):  
Dft Study ◽  
Promoting Effect ◽  
Adsorption And Dissociation ◽  
Insight Into

DFT study uncovers the promoting effect of potassium on the adsorption and dissociation of CO2 over Fe-based catalysts.

Design and Optimization of AlGaN Solar-Blind Double Heterojunction Ultraviolet Phototransistor

2016 ◽  
Vol 858 ◽  
pp. 1202-1205
Author(s):  
Yun Bai ◽  
Hua Jun Shen ◽  
Cheng Zhan Li ◽  
Yi Dan Tang ◽  
Xin Yu Liu
Keyword(s):  
Polarization Effect ◽  
Structure Parameters ◽  
Spectral Responsivity ◽  
Negative Polarization ◽  
Design And Optimization ◽  
Polarization Charge ◽  
Internal Gain ◽  
Solar Blind ◽  
Double Heterojunction ◽  
Positive Polarization

The n-p-i-n AlGaN solar-blind ultraviolet double heterojunction phototransistor (DHPT) with internal gain is proposed and optimized in this paper. The dependences of spectral responsivity and quantum gain on structure parameters of the AlGaN DHPT are simulated in detail. Then, the polarization effect of AlGaN heterojunction on the performance of AlGaN DHPT is also investigated. Results show that positive polarization charge would enhance the photoresponse of the device, whereas the negative polarization charge would reduce the photoresponse significantly. The reasons for the polarization effect on performance of AlGaN DHPT are discussed.

Calibration problems in hydrogen luminosities

1966 ◽  
Vol 24 ◽  
pp. 322-330
Author(s):  
A. Beer
Keyword(s):  
Galactic Structure ◽  
B Stars ◽  
Insight Into

The investigations which I should like to summarize in this paper concern recent photo-electric luminosity determinations of O and B stars. Their final aim has been the derivation of new stellar distances, and some insight into certain patterns of galactic structure.

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