Publications

Displaying 1 - 3 of 3

Computational examination of transition metal-salen complexes for the reduction of CO2

March 1, 2024

Author(s)

Gavin McCarver, Taner N. Yildirim, Wei Zhou

In this comprehensive study, we investigated the catalytic potential of seven transition metal-salen (TM-salen) complexes for the reduction of carbon dioxide (CO2) using ab initio methods. Our findings revealed distinct catalytic behavior among the TM

Hetero-Bimetallic Paddlewheel Complexes for Enhanced CO2 Reduction Selectivity: A First Principles Study

September 28, 2023

Author(s)

Gavin McCarver, Taner N. Yildirim, Wei Zhou

The reduction of carbon dioxide (CO2) into value-added feedstock materials, fine chemicals, and fuels represents a crucial approach for meeting contemporary chemical demands while reducing dependence on petrochemical sources. Optimizing catalysts for the

Multivariate Flexible Framework with High Usable Hydrogen Capacity in a Reduced Pressure Swing Process

April 12, 2023

Author(s)

Arijit Halder, Ryan Klein, Sarah Shulda, Gavin McCarver, Philip Parilla, Hiroyasu Furukawa, Craig Brown, C. Michael McGuirk

Step-shaped adsorption¬–desorption of gaseous payloads by a flexible metal–organic framework can facilitate the delivery of large usable capaci-ties with significantly reduced energetic penalties. This is desirable for the storage, transport, and delivery

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