First-Principles Insight into the Mechanistic Study of Electrochemical Cyanide Reduction Reaction on Post-Transition Metal Based Single-Atom Catalysts Anchored by Phthalocyanine Nanosheets
Kuang-Yen Chiu,
Chen-Hao Fan,
Chih-Wei Hsu
et al.
Abstract:As a catalytic center, the 4N-coordinated
post-transition
metal
(PM) confined within phthalocyanine (Pc) shows promise for the environmentally
friendly synthesis of CH4 and NH3. A range of
PM–Pc catalysts (where PM represents Al, Ga, In, Tl, Ge, Sn,
Pb, and Bi) is methodically evaluated through DFT mechanistic analysis
and electrochemical exploration to determine their stability, activity,
and selectivity. Our comparative analysis reveals that the orientational
specificity of initial cyanide adsorption would p… Show more
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