John Mark P. Martirez

First-Principles Microkinetic Model for Ammonia Synthesis on Fe(110) under Nonequilibrium Programmable Heating and Quenching Operation

Abstract Traditional thermochemical processes typically operate under relatively static conditions, where conventional reactors restrict the time scales over which key reaction parameters (such as temperature) can be varied. Electrification via Joule heating offers a way to overc...

Plasmon-Driven ChargeTransfer Aids Selective NonthermalVibrational Excitation in Nitrobenzenethiol on Silver Nanoparticles:Insights from Embedded Correlated Wavefunction Calculations

Abstract In plasmonic photocatalysis, a commonly invoked reaction enhancement mechanism is the excitation of a metal-to-molecule charge transfer state, resulting in transient-ion formation. Once accessed, a transient-ion state leads to changes in the molecular geometry that can l...