Regulate The CO₂ Adsorption On Transition Metal Surface By Alloying Effect

Activation and reduction of carbon dioxide are of great significance in CO2 sequestration and conversion, so as to mitigate climate change and utilize CO2 as a resource. CO? activation is also an important step in many industrial processes, such as the methanol synthesis. While, industrial conversion of CO2 is very challenging due to the strong C-O bond.We have carried out first-principles plane wave density-functional theory (DFT) calculations to systematically study the CO2 adsorption and electronic structure of transition metal and their alloying surfaces. We noted that the d-band center of top layer atoms in surface can well described the CO2 adsorption, and we can regulate the CO2 adsorption by alloying effect. Our study show that the alloying effect include geometric(strain) effect and electronic effect, and the geometric effect have been studied by Hammer's group, but the electronic effect are not mentioned, and our study show that electronic effect is more important in many cases, and the general rule for electronic effect is that the inert metal(such as Cu,Ag,Au) always increase the electron's activity of base-atoms, while, the active metal(such as Ti) would lower the electron's activity. And this results in close agreement with previous experimental reports, can well explain the results in this studies.