With the rapid development of quantum chemistry theory and molecular simulation theory and high-performance computing technology, theoretical calculation has become an indispensable part of contemporary chemical science, and an important auxiliary means for catalytic science experimental research.

DFT studies have an irreplaceable role in understanding the interaction between monoatoms and supports and the superior catalytic performance of monoatomic catalysts. They are mainly used in the following two analyses:
1 Determine the optimal single atom attachment position / configuration prediction
Implementation: Compare different single atom attachment sites, compare parameters such as bond energy, electron transfer number, bond length, and actual conditions of reaction.
2 Select the optimal reaction path / reveal the reaction mechanism.
Implementation: Simulate the actual adsorption of the reaction gas, compare the catalytic reaction path and the energy barrier size of the rate control step.

First, determine the optimal single atom attachment position / configuration prediction

CASE 1:   Lin S，Ye X，Johnson RS，Guo H． J． Phys． Chem． C，2013， 117( 33) : 17319．

CASE 2: Liu Z P，Wang C M，FanK N． Angew． Chem． Int． Ed． ， 2006，118( 41) : 7019．

CASE 3: Song W，Hensen E J M． J． Phys． Chem． C，2013，117( 15) :7721．

CASE 4: Mao K，Li L，Zhang W，Pei Y，Zeng X C，Wu X，Yang J． Sci． Rep．，2014，4. 5441．

CASE 1

CASE 2

CASE 3

CASE 4

Second, the reaction mechanism analysis

CASE 1

CASE 2

The development of DFT calculation makes it possible to understand the microstructure and reaction mechanism of the catalyst from the atomic scale of the electron. It has become an important auxiliary means to study the microstructure and chemical reaction mechanism of the chemical system, and to better understand the single atom catalytic reaction process and reaction mechanism. And the design of highly efficient single-atom catalysts provides reliable theoretical support.

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