Exploring the Future of Green Energy

Computer rendering of a nickel catalyst molecular diagram.As transition metal catalysts increasingly play a key role in everything from petrochemicals and fuel to pharmaceuticals, the race is on to design new transition metal catalysts that can help reduce waste and lower costs. Chemistry and Biochemistry Professor Hendrik Eshuis has received a three-year, $195,000 Research at Undergraduate Institutions (RUI) grant from the National Science Foundation for his research project titled "Towards accurate computational studies of dynamics and mechanisms of transition metal homogeneous (photo) catalysts."

"The ultimate aim of this research is to assist in the design of the next generation of transition metal catalysts that are used extensively in alkane and olefin metathesis in various industries," says Eshuis. For Eshuis, the first step in designing more efficient and environmentally friendly catalysts is to understand how they work. "Computational chemistry can play a big role here," he says. "I aim to use and develop computational methods to elucidate the relationship between catalytic structure and activity." He will develop these methods using TURBOMOLE, a computational chemistry program that he helped to develop.

Building on his earlier work in the field of electronic structure theory, Eshuis hopes to gain a more full understanding of catalytic events. He will first look at excited state processes in which light drives the reactions. "Photocatalysis is an emerging field that is little understood," he explains. "I expect this project to break ground in exploring a full light-driven reaction cycle."

He also aims to increase computational accuracy for complex molecular systems by developing electronic structure methods, while involving undergraduate students in his research.

The successful design of the next generation of more specific and selective transition metal catalysts will have a significant impact on the scientific community, industry and society as a whole. "The field of photocatalysis holds great promise to make industrial processes greener," says Eshuis. "I hope this project will help bring us closer to a more sustainable future."