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Formation of water at a Pt(111) surface: A study using reactive force fields (ReaxFF)
Markus J. Buehler
,
Adri Van Duin
, Timo Jacob
, Yunhee Jang
, Boris Berinov
, William A. Goddard
Institute of Energy and the Environment (IEE)
Mechanical Engineering
Materials Computation Center
Research output
:
Chapter in Book/Report/Conference proceeding
›
Conference contribution
2
Scopus citations
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Dive into the research topics of 'Formation of water at a Pt(111) surface: A study using reactive force fields (ReaxFF)'. Together they form a unique fingerprint.
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Keyphrases
Reactive Force Field
100%
ReaxFF
100%
Pt(111) Surface
100%
Molecular Dynamics Simulation
25%
Finite Temperature
25%
Water Dynamics
25%
Molecular Oxygen
25%
Activation Energy
25%
Atomistic Simulation
25%
Pt Catalyst
25%
Activation Barrier
25%
ReaxFF Potential
25%
Molecular Hydrogen
25%
Pt Surface
25%
Chemistry
formation
100%
Formation Water
100%
Hydrogen
25%
Dioxygen
25%
Rate Constant
25%
Reaction Activation Energy
25%
Finite-Temperature
25%
Atomistic Simulation
25%
Molecular dynamics simulation
25%
Chemical Engineering
Molecular Oxygen
100%
Pt Catalyst
100%
Material Science
Surface (Surface Science)
100%
Activation Energy
50%