DFT analysis into the intermediates of nickel pyridinethiolate catalysed proton reduction

• DOI: 10.1039/c5dt02044a
• Publication Date: 2015-07-14T08:01:13Z
• Authors: Carolyn N. Virca; Theresa M. McCormick
• Keywords: Solar cells; Inorganic Chemistry; Intermediates (Chemistry); Density functional theory; Materials Chemistry; Nickel compounds; Charge exchange; 01 natural sciences; 7. Clean energy; 0104 chemical sciences

The catalytic cycle of the water reduction catalyst, nickel pyridine 2-thiolate, has been investigated using Density Functional Theory.