CO Utilization Through its Reduction to Methanol: Design of Catalysts Using Quantum Mechanics and Machine Learning.

Reducing levels of CO, a greenhouse gas, in the earth's atmosphere is crucial to addressing the problem of climate change. An effective strategy to achieve this without compromising the scale of industrial activity involves use of renewable energy and waste heat in conversion of CO to useful products. In this perspective, we present quantum mechanical and machine learning approaches to tackle various aspects of thermocatalytic reduction of CO to methanol, using H as a reducing agent.

Activation of CO and CH on MgO surfaces: mechanistic insights from first-principles theory.

One of the most challenging topics in heterogeneous catalysis is conversion of CH to higher hydrocarbons. Direct conversion of CH to ethylene can be achieved the oxidative coupling of methane (OCM) reaction. Despite studies which have shown MgO to activate CH and initiate the OCM reaction, its large-scale applications face a significant impediment due to formation of a byproduct, CO, and poisoning of the catalyst due to carbonate formation.

Magneto-Optical Stark Effect in Fe-Doped CdS Nanocrystals.

Fe doping in II-VI semiconductors, due to the absence of energetically accessible multiple spin state configurations, has not given rise to interesting spintronic applications. In this work, we demonstrate for the first time that the interaction of homogeneously doped Fe ions with the host CdS nanocrystal with no clustering is different for the two spin states and produces two magnetically inequivalent excitonic states upon optical perturbation. We combine ultrafast transient absorption spectroscopy and density functional theoretical analysis within the ground and excited states to demonstrate the presence of the magneto-optical Stark effect (MOSE).