Activation of CO2 on the Surfaces of Bare, Ti-Adsorbed and Ti-Doped C60

Fuels

Navaratnarajah Kuganathan¹ 

[1] Department of Materials, Imperial College London, London SW7 2AZ, UK;

关键词: activation;    DFT;    doping;    C₆₀;    adsorption;    charge transfer;   

DOI  :  10.3390/fuels3010011

来源: DOAJ

【 摘 要 】

There is a growing interest in finding a suitable catalyst for the adsorption and activation of CO₂ molecules to minimize the effect of global warming. In this study, density functional theory-based simulations are employed to examine the adsorption and activation of a CO₂ molecule on the pure, Ti-supported and Ti-doped surfaces of C₆₀. The adsorption on the pure surface is very week. Adsorption becomes significant on the Ti-supported C₆₀ surface together with significant activation. Such strong adsorption is evidenced by the significant charge transfer between Ti and C₆₀. The Ti-doped C₆₀ surface adsorbs weakly, but the activation is not significant.

【 授权许可】

Unknown