Hydrogen Adsorption and Site-Selective Reduction of the Fe3O4(001) Surface: Insights From First Principles

2012 ◽  
Vol 116 (31) ◽  
pp. 16447-16453 ◽  
Author(s):  
Narasimham Mulakaluri ◽  
Rossitza Pentcheva
Keyword(s):  
First Principles ◽  
Hydrogen Adsorption ◽  
Selective Reduction ◽  
Site Selective

scholarly journals First-principles study of hydrogen adsorption in metal-doped COF-10

2010 ◽  
Vol 133 (15) ◽  
pp. 154706 ◽  
Author(s):  
Miao Miao Wu ◽  
Qian Wang ◽  
Qiang Sun ◽  
Puru Jena ◽  
Yoshiyuki Kawazoe
Keyword(s):  
First Principles ◽  
Hydrogen Adsorption ◽  
First Principles Study ◽  
Metal Doped

Effects of Supports on Hydrogen Adsorption on Pt Clusters

2008 ◽  
Vol 139 ◽  
pp. 41-46 ◽  
Author(s):  
K. Okazaki-Maeda ◽  
Y. Morikawa ◽  
Shingo Tanaka ◽  
Masanori Kohyama
Keyword(s):  
Catalytic Activity ◽  
First Principles ◽  
Carbon Materials ◽  
Hydrogen Adsorption ◽  
Nano Particles ◽  
High Dispersion ◽  
Graphene Sheets ◽  
First Principles Calculations ◽  
Small Clusters ◽  
Atom Absorption

Pt nano-particles are supported on carbon materials at the electrode catalysts of protonexchange menbrane fuel cells. Pt nano-particles are desirable to be strongly adsorbed on carbon materials for high dispersion, although strong Pt-C interactions may affect the catalytic activity of small clusters. Thus we have examined H-atom absorption on Pt clusters supported or unsupported on graphene sheets, using first-principles calculations. For Pt-atom/graphene systems, a H atom is more weakly adsorbed than for a free Pt atom, and the H-Pt interaction becomes weaker if the interaction between a Pt atom and graphene becomes stronger. For the Ptn-cluster/graphene systems (n=2-4), the H-Pt interactions are also substantially changed from those for free Pt clusters. In the Pt clusters on graphene, the Pt-Pt distances are substantially changed associated with the electronicstructure changes by the Pt-C interactions. These structural and electronic changes in the Pt clusters as well as the presence of graphene itself seem to cause the changes in the absorption energies and preferential sites of H-atom absorption.

Molecular Dynamics Simulations on Hydrogen Adsorption in Li Doped Single Walled Carbon Nanotube

2012 ◽  
Vol 550-553 ◽  
pp. 2712-2718
Author(s):  
Li Li Wang ◽  
Yong Jian Tang ◽  
Chao Yang Wang ◽  
Jian Bo Liu
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Storage ◽  
First Principles ◽  
Alkali Metals ◽  
Hydrogen Adsorption ◽  
Dynamics Simulation ◽  
Single Wall Carbon Nanotubes ◽  
Density Analysis ◽  
Dynamics Simulations ◽  
First Principles Molecular Dynamics

This work presents a first-principles molecular dynamics study of hydrogen storage in Li doped single-wall carbon nanotubes (SWCNTs). The decomposition and adsorption between Li atom and H2 molecular are studied by bonds analysis and energy evolvement of interaction process. The modify effects of Li doped SWCNTs are studied by band structure and of states density analysis, as well as the structure transformation of SWCNTs. The enhanced hydrogen storage in Li doped SWCNTs at room temperature and common pressure is studied by first principles molecular dynamics simulation. The relationship between dope position of Li atoms and hydrogen storage also studied, and finally confirm the best dope position and provide a reference for the further research of alkali metals doped CNT.

Hydrogen adsorption on L12-Al3X(X = Zr, Sc) surface and its diffusion in the bulk: A first-principles study

Vacuum ◽  
2020 ◽  
Vol 182 ◽  
pp. 109680
Author(s):  
Yu Liu ◽  
XieYi Zhang ◽  
Zheng-Bing Xiao ◽  
YuanChun Huang
Keyword(s):  
First Principles ◽  
Hydrogen Adsorption ◽  
First Principles Study

scholarly journals First-Principles Investigation of Atomic Hydrogen Adsorption and Diffusion on/into Mo-doped Nb (100) Surface

2018 ◽  
Vol 8 (12) ◽  
pp. 2466 ◽  
Author(s):  
Yang Wu ◽  
Zhongmin Wang ◽  
Dianhui Wang ◽  
Jiayao Qin ◽  
Zhenzhen Wan ◽  
...  
Keyword(s):  
First Principles ◽  
Atomic Hydrogen ◽  
Energy Barrier ◽  
Hydrogen Adsorption ◽  
Hydrogen Permeation ◽  
Diffusion Path ◽  
Interstitial Site ◽  
Octahedral Interstitial Site ◽  
Tetrahedral Interstitial Site ◽  
And Diffusion

To investigate Mo doping effects on the hydrogen permeation performance of Nb membranes, we study the most likely process of atomic hydrogen adsorption and diffusion on/into Mo-doped Nb (100) surface/subsurface (in the Nb12Mo4 case) via first-principles calculations. Our results reveal that the (100) surface is the most stable Mo-doped Nb surface with the smallest surface energy (2.75 J/m2). Hollow sites (HSs) in the Mo-doped Nb (100) surface are H-adsorption-favorable mainly due to their large adsorption energy (−4.27 eV), and the H-diffusion path should preferentially be HS→TIS (tetrahedral interstitial site) over HS→OIS (octahedral interstitial site) because of the correspondingly lower H-diffusion energy barrier. With respect to a pure Nb (100) surface, the Mo-doped Nb (100) surface has a smaller energy barrier along the HS→TIS pathway (0.31 eV).

Size effects and odd–even effects on hydrogen adsorption on Janus MoSSe nanosheets: first-principles studies

2020 ◽  
Vol 5 (4) ◽  
pp. 829-834 ◽  
Author(s):  
Paul H. Joo ◽  
Jingning Zhang ◽  
Kesong Yang
Keyword(s):  
First Principles ◽  
Size Effects ◽  
Hydrogen Adsorption

This work reveals the size and odd–even effects on hydrogen adsorption on the Janus MoSSe monolayer nanostructure.

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