Elementary Reaction Steps in Electrocatalysis: Theory Meets Experiment

Influence of water on elementary reaction steps in electrocatalysis.

We studied simple reaction pathways of molecules interacting with Pt(111) in the presence of water and ions using density functional theory within the generalized gradient approximation. We particularly focus on the dissociation of H2 and O2 on Pt(111) which represent important reaction steps in the hydrogen evolution/ oxidation reaction and the oxygen reduction reaction, respectively. Because ...

Combining theory and experiment in electrocatalysis: Insights into materials design.

Electrocatalysis plays a central role in clean energy conversion, enabling a number of sustainable processes for future technologies. This review discusses design strategies for state-of-the-art heterogeneous electrocatalysts and associated materials for several different electrochemical transformations involving water, hydrogen, and oxygen, using theory as a means to rationalize catalyst perfo...

Observation of elementary steps in the catalytic borane dehydrocoupling reaction.

Decomposition of the permanganate/oxalic acid overall reaction to elementary steps based on integer programming theory

a Department of Physical Chemistry, Eötvös University, H-1117 Budapest, Pázmány P. sétány 1/A, Hungary. E-mail: [email protected] b Department of Operations Research, Eötvös University, H-1117 Budapest, Pázmány P. sétány 1/C, Hungary. E-mail: [email protected] c Department of Physical Chemistry, Eötvös University, H-1117 Budapest, Pázmány P. sétány 1/A, Hungary. E-mail: riede...

Automated discovery of chemically reasonable elementary reaction steps

Due to the significant human effort and chemical intuition required to locate chemical reaction pathways with quantum chemical modeling, only a small subspace of possible reactions is usually investigated for any given system. Herein, a systematic approach is proposed for locating reaction paths that bypasses the required human effort and expands the reactive search space, all while maintaining...