A Reaxff reactive force-field for proton transfer reactions in bulk water and its applications to heterogeneous catalysis
Water is essential to the very existence of life, playing an important role in a myriad of
physical, chemical, and biological processes. Despite having a simple molecular structure, it …
physical, chemical, and biological processes. Despite having a simple molecular structure, it …
Nanoscale perspectives of metal degradation via in situ atom probe tomography
SV Lambeets, EJ Kautz, MG Wirth, GJ Orren… - Topics in …, 2020 - Springer
We report a unique in situ instrument development effort dedicated to studying gas/solid
interactions relevant to heterogeneous catalysis and early stages of oxidation of materials …
interactions relevant to heterogeneous catalysis and early stages of oxidation of materials …
Oxygen adsorption, subsurface oxygen layer formation and reaction with hydrogen on surfaces of a Pt–Rh alloy nanocrystal
S Owczarek, SV Lambeets, R Bryl, C Barroo… - Topics in …, 2020 - Springer
The oxygen adsorption and its catalytic reaction with hydrogen on Pt–Rh single crystals
were studied at the nanoscale by Field Emission Microscopy (FEM) and Field Ion …
were studied at the nanoscale by Field Emission Microscopy (FEM) and Field Ion …
Addressing Challenges in Modeling Complex Structures in Heterogeneous Catalysis
P Wang, TP Senftle - 2024 - books.rsc.org
The complex nature of a heterogeneous catalyst's structure under operating conditions
presents several modeling challenges. 1, 2 This chapter will provide an overview of these …
presents several modeling challenges. 1, 2 This chapter will provide an overview of these …