**About this Abstract** |

**Meeting** |
**2018 TMS Annual Meeting & Exhibition
** |

**Symposium
** |
**Computational Design and Simulation of Materials (CDSM 2018): Atomistic Simulations
** |

**Presentation Title** |
Quantum-continuum Simulations of Solid-liquid Interfaces under Electrochemical Conditions |

**Author(s)** |
Ismaila Dabo |

**On-Site Speaker (Planned)** |
Ismaila Dabo |

**Abstract Scope** |
Predicting the electrical properties and electrochemical stability of solid-liquid interfaces is of central interest to the elucidation and optimization of a wide range of heterogeneous reactions of technological relevance to electrochemical and photoelectrochemical conversion. We highlight progress in the quantum-continuum modeling of solid-liquid interfaces with a focus on controlling the electrochemical stability of bimetallic nanostructured electrocatalysts and on enhancing solar-to-fuel conversion in photoelectrochemical reactors. Practical applications include the use of embedded density-functional theory techniques and large-scale finite-temperature Monte Carlo models to elucidate the stability of bimetallic nanopaticles under realistic electrolytic conditions [Weitzner and Dabo, npj Computational Materials 1, 1-7 (2017)] and the electrification silicon electrodes in aqueous solution [Campbell & Dabo. Physical Review B 95, 205308 (2017)]. |

**Proceedings Inclusion?** |
Planned: Supplemental Proceedings volume |