Andrew A. Peterson

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We develop a model based on density functional theory calculations to describe trends in catalytic activity for CO2 electroreduction to CO in terms of the adsorption energy of the reaction intermediates, CO and COOH. The model is applied to metal surfaces as well as the active site in the CODH enzymes and shows that the strong scaling between adsorbed CO(More)
We report selective electrocatalytic reduction of carbon dioxide to carbon monoxide on gold nanoparticles (NPs) in 0.5 M KHCO3 at 25 °C. Among monodisperse 4, 6, 8, and 10 nm NPs tested, the 8 nm Au NPs show the maximum Faradaic efficiency (FE) (up to 90% at -0.67 V vs reversible hydrogen electrode, RHE). Density functional theory calculations suggest that(More)
Polycrystalline copper electrocatalysts have been experimentally shown to be capable of reducing CO 2 into CH 4 and C 2 H 4 with relatively high selectivity, and a mechanism has recently been proposed for this reduction on the fcc(211) surface of copper, which was assumed to be the most active facet. In the current work, we use computational methods to(More)
We use density functional theory to study the reduction of CO2 and CO to hydrocarbons through a formyl pathway on (111) and (211) facets of L12 alloys with an A3B composition. We find that several alloys may reduce the thermodynamic overpotential for CO reduction by more than 0.2 V compared to a copper step, however, these alloys are most often rather(More)
In this communication, we show that ultrathin Au nanowires (NWs) with dominant edge sites on their surface are active and selective for electrochemical reduction of CO2 to CO. We first develop a facile seed-mediated growth method to synthesize these ultrathin (2 nm wide) Au NWs in high yield (95%) by reducing HAuCl4 in the presence of 2 nm Au nanoparticles(More)
Density functional theory was used to model the electrochemical reduction of CO2 on Pt(111) with an explicit solvation layer and the presence of extra hydrogen atoms to represent a negatively charged electrode. We focused on the electronic energy barriers for the first four lowest energy proton-electron transfer steps for reducing CO2 on Pt(111) beginning(More)
This communication examines the effect of the surface morphology of polycrystalline copper on electroreduction of CO(2). We find that a copper nanoparticle covered electrode shows better selectivity towards hydrocarbons compared with the two other studied surfaces, an electropolished copper electrode and an argon sputtered copper electrode. Density(More)
The performance of metal oxides as redox materials is limited by their oxygen conductivity and thermochemical stability. Predicting these properties from the electronic structure can support the screening of advanced metal oxides and accelerate their development for clean energy applications. Specifically, reducible metal oxide catalysts and potential redox(More)
The atomic simulation environment (ASE) is a software package written in the Python programming language with the aim of setting up, steering, and analyzing atomistic simulations. In ASE, tasks are fully scripted in Python. The powerful syntax of Python combined with the NumPy array library make it possible to perform very complex simulation tasks. For(More)
The state of the electrocatalyst surface-including the oxidation state of the catalyst and the presence of spectator species-is investigated on Cu surfaces with density functional theory in order to understand predicted ramifications on the selectivity and efficiency of CO2 reduction. We examined the presence of oxygen-based species, including the fully(More)