Although scientists have for decades been able to synthesize nanoparticles in the lab, the process is mostly trial and error, and how the formation actually takes place is obscure. However, a study recently published in Nature Communications entitled "“Thermodynamic Stability of Ligand-Protected Metal Nanoclusters” by Giannis Mpourmpakis and PhD candidate Michael G. Taylor explains how metal nanoparticles form. The research, completed in Mpourmpakis’ Computer-Aided Nano and Energy Lab (C.A.N.E.LA.), is funded through a National Science Foundation CAREER award and bridges previous research focused on designing nanoparticles for catalytic applications.
John Keith was among the Emerging Investigators in 2017 recommended by experts in the field of materials chemistry research in a themed issue of the Journal of Materials Chemistry A, published by the Royal Society of Chemistry. His article “Computational investigation of CO2 electroreduction on tin oxide and predictions of Ti, V, Nb and Zr dopants for improved catalysis” published in the issue outlines the work of Keith and his team on improving the performance of tin electrocatalysts for CO2 reduction.
This talk will provide an overview of our group’s work using both standard and atypical high-performance computational chemistry modeling to elucidate atomic scale reaction mechanisms of catalytic reactions. I will introduce our toolkit of in silico methods for accurately modeling solvating environments and realistic nanoscale architectures. I will then present how these methods can be used for predictive insights into chemical and material design. The talk will then summarize our progress in unraveling reaction mechanisms for 1) electrochemical CO2 reduction with...
Peng Liu has been selected to receive a National Science Foundation CAREER award based upon his proposal, entitled "Computational Studies of Transition-Metal-Catalyzed Reactions in Organic Synthesis."
In this CAREER project funded by the Chemical Structure, Dynamic & Mechanism B Program of the Chemistry Division, Professor Peng Liu of the Department of Chemistry at the University of Pittsburgh is developing new strategies to use computational tools to investigate mechanisms and effects of ancillary ligands in transition-metal-catalyzed reactions of unactivated starting materials, such as C-C and C-H bonds, and unactivated olefins. The goal of this research is to reveal the fundamental reactivity rules of common organometallic intermediates in these transformations and to develop new models to interpret ligand effects on reactivity and selectivity. This proposal’s educational and outreach plan aims to maximize the power of computations to enhance learning of organic chemistry concepts and to facilitate synthetic organic chemistry research. Professor Liu’s team will develop virtual reality (VR) software and educational materials to visualize three-dimensional molecular structures and reaction mechanism videos in an interactive and immersive environment.
Scientists Capture Snapshots of the Proton Conduction Process in Water
The motion of protons (positively charged H atoms) in water is associated with water’s conduction of electricity and is involved in many important processes including vision, signaling in biological systems, photosynthesis and, the operation of fuel cells. Both artificial photosynthetic systems and fuel cells are of growing interest for clean energy technologies. However, the details of how protons move in water have remained elusive, and an enhanced understanding of the nature of this process is needed to improve the technologies that depend on proton transfer.
An international team of scientists, including a University of Pittsburgh professor and graduate student, has used spectroscopic methods to obtain snapshots of the process by which a proton is relayed from one water molecule to the next. The research is published in a paper in the December 2, 2016 issue of the journal Science.
Fundamental understanding of molecular structure and chemical reactivity at complex interfaces is key to many technological applications ranging from single molecule electronics to functional surfaces. An important goal of molecular nanotechnology is to manipulate single molecules in well-defined chemical environments. Using electronic structure methods, we study prototypical example systems such as azobenzene  and porphyrine  derivatives adsorbed on well-defined single crystal metal surfaces. Hereby the focus lies on the effects of molecule functionalization,...
Many of the most relevant chemical properties of matter depend explicitly on atomistic details, rendering a first principles approach mandatory. Alas, even when using high-performance computers, brute force high throughput screening of compounds is beyond any capacity for all but the simplest systems and properties due to the combinatorial nature of chemical space, i.e. all compositional, constitutional, and conformational isomers. Consequently, efficient exploration algorithms need to exploit all implicit redundancies present in chemical space. I will discuss...