Research Paper on A relativistic DFT study on uranium-doped zinc, copper, and nickel oxides for improved catalytic conversion of furfural to furfuryl alcohol

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Title: A relativistic DFT study on uranium-doped zinc, copper, and nickel oxides for improved catalytic conversion of furfural to furfuryl alcohol

Abstract: Due to their superior physicochemical characteristics, transition metal oxides (TMOs) and actinide oxides (AnOs) have been widely used in catalytic reactions. However, little is known about the reaction pathway and mechanism, particularly as it relates to TM-An heterometallic centers. In this regard, uranium-doped zinc, copper, and nickel oxides were investigated for their catalytic activity toward the conversion of furfural to furfural alcohol using relativistic density functional theory (DFT). They were compared to their undomed TMOs. When the free energies for adsorption, hydrogenation, and desorption fell between 33.93 and 45.00 kJ/mol, it was discovered that the three TMOs could catalyze the reaction. The adsorption of CuO-U and NiO-U toward furfural was greatly enhanced by uranium doping, making hydrogenation or desorption much more difficult. Unexpectedly, ZnO-U outperformed the other six catalyst candidates in terms of catalytic performance, despite the fact that its three reaction energies were extremely low (10.54-8.12 kJ/mol). The geometrical, bonding, charge, and electronic properties of the reaction process and mechanism were also discussed.

Keywords: transitionmetal oxide catalyst; uraniumdoping; furfural and furfuryl alcohol; thermodynamic reaction pathway; relativistic DFT

Paper Quality: SCOPUS / Web of Science Level Research Paper

Subject: Chemistry

Writer Experience: 20+ Years

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