General principles for designing supported catalysts for hydrogen evolution reaction based on conceptual Kinetic Monte Carlo modeling

2016 ◽  
Vol 41 (4) ◽  
pp. 2526-2538 ◽  
Author(s):  
Igor A. Pašti ◽  
Mikael Leetmaa ◽  
Natalia V. Skorodumova
Keyword(s):  
Monte Carlo ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Supported Catalysts ◽  
Kinetic Monte Carlo ◽  
Monte Carlo Modeling

scholarly journals Hydrogen Evolution Reaction - From Single Crystal to Single Atom Catalysts

2020 ◽  
Author(s):  
Sanjin J. Gutić ◽  
Ana S. Dobrota ◽  
Edvin Fako ◽  
Natalia V. Skorodumova ◽  
Núria López ◽  
...  
Keyword(s):  
Single Crystal ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
High Purity ◽  
Supported Catalysts ◽  
Side Reaction ◽  
Single Atom ◽  
Active Research ◽  
High Purity Hydrogen

Hydrogen evolution reaction (HER) is one of the most important reaction in electrochemistry. This is not only because it is the simplest way to produce high purity hydrogen and the fact that it is the side reaction in many other technologies. HER actually shaped current electrochemistry because it was in focus of active research for so many years (and it still is). The number of catalysts investigated for HER is immense, and it is impossible to overview them all. In fact, it seems that the complexity of the field overcomes the complexity of HER. The aim of this review is to point out some of the latest developments in HER catalysis, current directions and some of the missing links between a single crystal, nanosized supported catalysts and, recently emerging, single atom catalysts for HER

Mechanisms for hydrogen evolution on transition metal phosphide catalysts and a comparison to Pt(111)

2019 ◽  
Vol 21 (44) ◽  
pp. 24489-24498 ◽  
Author(s):  
Chenyang Li ◽  
Hao Gao ◽  
Wan Wan ◽  
Tim Mueller
Keyword(s):  
Monte Carlo ◽  
Transition Metal ◽  
Monte Carlo Simulations ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Surface Coverage ◽  
Cluster Expansions ◽  
Metal Phosphide ◽  
Transition Metal Phosphide ◽  
Model Transition

Cluster expansions and Monte Carlo simulations provide insights into the mechanisms for the hydrogen evolution reaction and the effects of potential and surface coverage on Pt(111) and model transition metal phosphide surfaces.

scholarly journals A kinetic study on the para-fluoro-thiol reaction in view of its use in materials design

2019 ◽  
Vol 10 (22) ◽  
pp. 2781-2791 ◽  
Author(s):  
Federica Cavalli ◽  
Lies De Keer ◽  
Birgit Huber ◽  
Paul H. M. Van Steenberge ◽  
Dagmar R. D'hooge ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Kinetic Study ◽  
Experimental Analysis ◽  
Kinetic Monte Carlo ◽  
Materials Design ◽  
Monte Carlo Modeling ◽  
The Difference ◽  
Thiol Reaction

A detailed kinetic study on the para-fluoro-thiol reaction (PFTR) using experimental analysis and kinetic Monte Carlo modeling is introduced, covering the difference in reactivity of a selected variety of structurally different thiols, uniquely including polymeric thiols.

Noble Gas Bubbles in Bcc Metals: Ab Initio-Based Theory and Kinetic Monte Carlo Modeling

2021 ◽  
Author(s):  
Chao Jiang ◽  
Yongfeng Zhang ◽  
Larry K. Aagesen ◽  
Andrea M. Jokisaari ◽  
Cheng Sun ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Ab Initio ◽  
Kinetic Monte Carlo ◽  
Noble Gas ◽  
Gas Bubbles ◽  
Monte Carlo Modeling ◽  
Bcc Metals

Kinetic Monte Carlo modeling of low-bandgap polymer solar cells

2014 ◽  
Author(s):  
Tim Albes ◽  
Bogdan Popescu ◽  
Dan Popescu ◽  
Marius Loch ◽  
Francesco Arca ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Solar Cells ◽  
Kinetic Monte Carlo ◽  
Polymer Solar Cells ◽  
Monte Carlo Modeling ◽  
Low Bandgap
Sign in / Sign up

Export Citation Format

Share Document