Modeling the active sites of Co-promoted MoS2 particles by DFT

2017 ◽  
Vol 19 (3) ◽  
pp. 2017-2024 ◽  
Author(s):  
Manuel Šarić ◽  
Jan Rossmeisl ◽  
Poul Georg Moses
Keyword(s):  
Hydrogen Evolution ◽  
Active Sites ◽  
Scale Structure ◽  
Atomic Scale ◽  
Dft Simulations ◽  
Atomic Scale Structure

The atomic-scale structure of CoMoS and the nature of its active sites for hydrodesulfurization and hydrogen evolution are determined based on DFT simulations.

Atomic-Scale Structure of SixGe1-x Solid Solutions

2005 ◽  
Vol 24-25 ◽  
pp. 523-526 ◽  
Author(s):  
Ichiro Yonenaga ◽  
Masaki Sakurai ◽  
Marcel H.F. Sluiter ◽  
Y. Kawazoe
Keyword(s):  
Solid Solutions ◽  
Scale Structure ◽  
Atomic Scale ◽  
Atomic Scale Structure

Seamless Separation of OHad and Had on a Ni-O Catalyst Toward Exceptional Alkaline Hydrogen Evolution

2022 ◽  
Author(s):  
Jiangtian Li ◽  
Deryn Chu ◽  
David R Baker ◽  
Rongzhong Jiang
Keyword(s):  
Hydrogen Evolution ◽  
Active Sites ◽  
Atomic Scale

A seamless separation of intermediates (OHad and Had) to different active sites at atomic scale is realized on a Ni-O catalyst that is functionalized with low-coordinated oxygen and abundant vacancies....

Computer simulation of polypropylene/organoclay nanocomposites: characterization of atomic scale structure and prediction of binding energy

Polymer ◽  
2004 ◽  
Vol 45 (23) ◽  
pp. 8075-8083 ◽  
Author(s):  
Radovan Toth ◽  
Alessandro Coslanich ◽  
Marco Ferrone ◽  
Maurizio Fermeglia ◽  
Sabrina Pricl ◽  
...  
Keyword(s):  
Computer Simulation ◽  
Binding Energy ◽  
Scale Structure ◽  
Atomic Scale ◽  
Atomic Scale Structure

Atomic-scale structure and electronic property of the LaAlO3/TiO2 interface

2010 ◽  
Vol 108 (11) ◽  
pp. 113701 ◽  
Author(s):  
Zhongchang Wang ◽  
Wen Zeng ◽  
Lin Gu ◽  
Mitsuhiro Saito ◽  
Susumu Tsukimoto ◽  
...  
Keyword(s):  
Electronic Property ◽  
Scale Structure ◽  
Atomic Scale ◽  
Atomic Scale Structure
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