On Sept. 20^th, 2023, as a co-first author, Dr. Guo Na published a research paper on Nature, titled as “Geminal-atom catalysis for cross-coupling”
In the paper, by joint experimental and computational studies, they reported a very interesting structure for a high-performance geminal-atom catalyst (GAC): A pair of Cu atoms embedded in two-dimensional (2D) polymeric carbon nitride (PCN) substrate. This work clearly demonstrated the power of computational modelling in catalysis research.




The structure of geminal-Cu-atoms coordinated PCN, as shown in Figure 1, is distinctly different from those in previously reported 2D carbon based catalysts. In situ characterization and theoretical studies show that the unique structure of GACs enables a cooperative bridge-coupling pathway with the adsorption of two different reactants at geminal metal sites. Moreover, this flexible and adaptable structure with the dynamic coordination and spatial proximity offers the special reaction mechanism for diverse C–X (X = C, N, O, S) cross-couplings discovered in experiments (Figure 2). These intrinsic advantages of GACs enable the assembly of heterocycles with several coordination sites, sterically congested scaffolds and pharmaceuticals with highly specific and stable activity. Scale-up experiments and translation to continuous flow suggest broad applicability for the manufacturing of fine chemicals.

Author Bio:
Dr. Guo Na, now employed as a research staff at NUSRI-CQ, obtained her Ph.D. degree at University of Delaware (USA) in 2010 and then joined Prof. Zhang Chun’s research group in Physics Department of National University of Singapore as a postdoc. Her research interests are mainly focused on the computational studies of nano/subnano materials for various applications such as catalysis and nano electronics/spintronics.