[1]Department of Physics&Earth Sciences;
Jacobs University;
Campus Ring 1;
28759 Bremen;
Germany;
[2]School of Electrical and Computer Engineering;
Boston University;
02215 Boston;
USA;
[3]Department of Organic and Physical Chemistry;
Faculty of Chemical and Pharmaceutical Sciences;
University of Chile;
Sergio Livingstone 1007;
Santiago;
Chile;
[4]Van''t Hoff Institute for Molecular Sciences;
University of Amsterdam;
1098 XH Amsterdam;
The Netherlands;
Frustrated Lewis pairs; Hydrogen activation; Reaction mechanisms; Density functional theory; Molecular dynamics simulations;