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Stepping Out of Transition Metals: Activating the Dual Atomic Catalyst through Main Group Elements
Author(s) -
Sun Mingzi,
Wong Hon Ho,
Wu Tong,
Dougherty Alan William,
Huang Bolong
Publication year - 2021
Publication title -
advanced energy materials
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 10.08
H-Index - 220
eISSN - 1614-6840
pISSN - 1614-6832
DOI - 10.1002/aenm.202101404
Subject(s) - catalysis , transition metal , main group element , atomic orbital , group (periodic table) , materials science , lanthanide , dual role , metal , atomic number , chemical physics , inorganic chemistry , nanotechnology , chemistry , ion , combinatorial chemistry , atomic physics , physics , organic chemistry , metallurgy , electron , quantum mechanics
In recent years, investigations into atomic catalysts has accelerated significantly. Although different atomic catalysts have been developed, the introduction of main group elements is rarely considered. In this work, the possibility of introducing alkaline/alkaline earth metals (AAEM), post‐transition metal (Post‐TM), and metalloids to form stable graphdiyne‐based dual atomic catalysts (GDY‐DAC) is revealed. The main group elements not only act as a promising separator to improve the loading of DACs but also activate the alkyl chains to facilitate the electroactivity of GDY‐DAC. Most importantly, the main group elements in the GDY‐DAC do not affect the electroactivity of transition or lanthanide metals and even enable subtle modulations on the electronic structures. The p band center is a significant descriptor to modulate the electroactivity in oxides while their applications in the atomic catalysts are unclear. With the further evaluations of machine learning, it is found that the involvements of s‐orbitals and p‐orbitals perturb the prediction accuracies of both formation energies and p‐band center, especially for the AAEM. This work supplies insights that are expected to aid progress in designing main group elements‐based atomic catalysts, which opens a new avenue in designing advanced electrocatalysts.