Simulating a catalyst induced quantum dynamical phase transition of a Heyrovsky reaction with different models for the environment

  title={Simulating a catalyst induced quantum dynamical phase transition of a Heyrovsky reaction with different models for the environment},
  author={Fabricio S. Lozano-Negro and Marcos A Ferreyra-Ortega and Denise Bendersky and Lucas Fern'andez-Alc'azar and Horacio M Pastawski},
  journal={Journal of Physics: Condensed Matter},
Through an appropriate election of the molecular orbital basis, we show analytically that the molecular dissociation occurring in a Heyrovsky reaction can be interpreted as a quantum dynamical phase transition, i.e., an analytical discontinuity in the molecular energy spectrum induced by the catalyst. The metallic substrate plays the role of an environment that produces an energy uncertainty on the adatom. This broadening induces a critical behavior not possible in a quantum closed system. We… 
1 Citations
Introduction to the special issue: the physics of electrocatalysis
In the old days, catalysis was more an art with touches of alchemy than a science. When you needed a catalyst for a special reaction, you went to an old colleague, whose hair had fallen victim to


Molecular dissociation in the presence of catalysts: interpreting bond breaking as a quantum dynamical phase transition.
This work shows that molecular chemical bond formation and dissociation in the presence of the d-band of a metal catalyst can be described as a quantum dynamical phase transition (QDPT) and constitutes a striking example of the non-trivial physics enabled when one deals with non-Hermitian Hamiltonian beyond the usual wide band approximation.
Molecular Dissociation in Presence of a Catalyst II: The bond breaking role of the transition from virtual to localized states
We address a molecular dissociation mechanism that is known to occur when a H 2 molecule approaches a catalyst with its molecular axis parallel to the surface. It is found that molecular dissociation
A model for the Heyrovsky reaction as the second step in hydrogen evolution.
A model Hamiltonian is developed for the reaction of a proton with an adsorbed hydrogen intermediate to form a molecule, also known as the Heyrovsky reaction, which for concrete applications requires extensive calculations on the basis of density-functional theory.
Crucial role of decoherence for electronic transport in molecular wires: Polyaniline as a case study
In this work we attempt to elucidate the nature of conductivity in polymers by taking the acid-base doped polyaniline (PAni) polymer. We evaluate the PAni conductance by using realistic ab initio
Dynamical regimes of a quantum SWAP gate beyond the Fermi golden rule
We discuss how the bath's memory affects the dynamics of a SWAP gate. We present an exactly solvable model that shows various dynamical transitions when treated beyond the Fermi golden rule. By
A Chemical and Theoretical Way to Look at Bonding on Surfaces.
Abstract : An account is given of a theoretical approach to surface structure and reactivity that is within the framework of solid state theory, yet strives for chemical ways of interpretation. One