Abstract
The reactivity and adsorption behavior of three pyridine amide additives (Nicotinamide, Pyridine-2-formamide and Pyridine-4-formamide) on the Pt (111) surface was studied by First principle methods. The quantum chemical calculations of molecular reactivity show that the frontier orbitals of the three additives are distributed around the pyridine ring, oxygen atom of carbonyl and nitrogen atom of amino, and the nucleophilic and electrophilic active centers are located on the nitrogen atoms of pyridine ring, oxygen atom of carbonyl and nitrogen atom of amino. All three molecules were adsorbed with the chemical adsorption on the Pt (111) surface, and the order of adsorption was Nicotinamide > Pyridine-2-formamide > Pyridine-4-formamide. The C and N atoms of three derivatives forms C-Pt and N-Pt bonds with the Pt atoms of the Pt (111) surface, which makes derivatives stably adsorb on the Pt surface and form a protective film. The protective film inhibits the diffusion of atoms to the surface of the growth center, so as to inhibit the formation of dendrite and obtain a smooth aluminum deposition layer.
Highlights
Aluminum and aluminum alloys are commonly used in the fields of national defense industry, aviation industry, automobile manufacturing, electronics and daily necessities manufacturing with their excellent properties [1,2]
The results showed that the order of the deposition was Nicotinamide > Pyridine-2-formamide >
The results show that the interaction between two atoms is the strongest, and the π-bond formed by C-C atoms bonding to a Pt atom plays a major role in the adsorption process
Summary
Aluminum and aluminum alloys are commonly used in the fields of national defense industry, aviation industry, automobile manufacturing, electronics and daily necessities manufacturing with their excellent properties [1,2]. It is urgent to seek a low-temperature green production method of aluminum, and it is a research hotspot in this field. Significant progress has been made in low temperature aluminum electrolysis. The main work focuses on the replacement of cryolite molten salt system by molten salt system with lower melting point such as chloride or fluoride. These methods can reduce the electrolysis temperature to a certain extent, but the reduction is not enough [2,3,4]. The appearance of ionic liquids provides a possibility for the development of low-temperature aluminum electrolysis technology
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