Comparative Study of Hydrogen Adsorption on Carbon and BN Nanotubes

2006 ◽  
Vol 110 (27) ◽  
pp. 13363-13369 ◽  
Author(s):  
Zhen Zhou ◽  
Jijun Zhao ◽  
Zhongfang Chen ◽  
Xueping Gao ◽  
Tianying Yan ◽  
...  
2021 ◽  
Vol 7 (7) ◽  
pp. 101
Author(s):  
Ian Shuttleworth

A comparative study of the unreacted and reacted uniaxially strained Pt(111) and the layered (111)-Pt/Ni/Pt3Ni and (111)-Pt/Ni/PtNi3 surfaces has been performed using density functional theory (DFT). An in-depth study of the unreacted surfaces has been performed to evaluate the importance of geometric, magnetic and ligand effects in determining the reactivity of these different Pt surfaces. An analysis of the binding energies of oxygen and hydrogen over the high-symmetry binding positions of all surfaces has been performed. The study has shown that O and H tend to bind more strongly to the (111)-Pt/Ni/Pt3Ni surface and less strongly to the (111)-Pt/Ni/PtNi3 surface compared to binding on the equivalently strained Pt(111) surfaces. Changes in the surface magnetisation of the surfaces overlaying the ferromagnetic alloys during adsorption are discussed, as well as the behaviour of the d-band centre across all surfaces, to evaluate the potential mechanisms for these differences in binding. An accompanying comparison of the accessible density functionals has been included to estimate the error in the computational binding energies.


2015 ◽  
Vol 3 (9) ◽  
pp. 4827-4839 ◽  
Author(s):  
Mali H. Rosnes ◽  
Martin Opitz ◽  
Matthias Frontzek ◽  
Wiebke Lohstroh ◽  
Jan Peter Embs ◽  
...  

We present a comparative study of hydrogen gas adsorption experiments on CPO-27–Cu and –Mn. The initial isosteric heat of adsorption in CPO-27–Cu is low for a material containing open metal sites and in contrast to the other members of the CPO-27 series, including the Mn compound.


2004 ◽  
Vol 15 (11) ◽  
pp. 1503-1508 ◽  
Author(s):  
A Ansón ◽  
M Benham ◽  
J Jagiello ◽  
M A Callejas ◽  
A M Benito ◽  
...  

2014 ◽  
Vol 53 (8S3) ◽  
pp. 08NK03 ◽  
Author(s):  
Suphagrid Wongprakarn ◽  
Jariyanee Prasongkit ◽  
Pornjuk Srepusharawoot

2015 ◽  
Vol 15 (1) ◽  
pp. 742-746 ◽  
Author(s):  
Vivek Dhand ◽  
J. Sarada Prasad ◽  
M. Venkateswer Rao ◽  
Sujith Kalluri ◽  
Pawan Kumar Jain ◽  
...  

2020 ◽  
Author(s):  
Bruno Oliveira Ferreira de Souza ◽  
Éve‐Marie Frigon ◽  
Robert Tremblay‐Laliberté ◽  
Christian Casanova ◽  
Denis Boire

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