single‐atom catalyststransition metalsSingle‐atom catalysts are the smallest entities for catalytic reactions with projected high atomic efficiency, superior activity, and selectivity. However, their practical applications suffer from a very low metal loading. In article number 1706287, Shi‐Ze Yang, ...
Single-atom catalysts provide an effective approach to reduce the amount of precious metals meanwhile maintain their catalytic activity. However, the sluggish activity of the catalysts for alkaline water dissociation has hampered advances in highly efficient hydrogen production. Herein, we develop a sing...
In this work, earth abundant transition metal (TM = V, Cr, Mn, Fe, Co and Ni) atoms embedded into two-dimensional (2D) Nb2NO2 (TM@Nb2NO2) as single-atom catalysts (SACs) for ECR was investigated by first-principles study. We demonstrated that Nb2NO2 can be an excellent substrate ...
There is interest in metal single atom catalysts due to their remarkable activity and stability. However, the synthesis of metal single atom catalysts remains somewhat ad hoc, with no universal strategy yet reported that allows their generic synthesis. H
By using first-principles calculation, a new class of single-atom catalysts (SACs), graphdiyne coordinated single transition metal atoms (TM@GDY, TM = Sc–Zn, Y–Cd, and La–Hg) were designed, and the NRR catalytic character of TM@GDY was systematically investigated. The results demonstrated...
The ORR electron transfer kinetics control via Co-N_(x) and graphitic N sites in cobalt single atom catalysts in alkaline and acidic media Cost-effective 3d transition metal(TM) based single atom catalysts(SACs) for oxygen reduction reaction(ORR) are potential alternatives for Pt-based electro....
In the electrochemical CO2 reduction reaction (CO2RR), single atom catalysts (SACs) supported on carbon materials have exhibited high activity and selectivity. However, the carbon supports are mainly graphene and carbon nanotubes, which are composed of sp(2)-hybridized carbon. Graphdiyne with sp-hyb...
Screening of transition metal single-atom catalysts supported by a WS2 monolayer for electrocatalytic nitrogen reduction reaction: insights from activity trend and descriptor The electrocatalytic nitrogen reduction reaction (NRR), as an alternative green technology to the Haber–Bosch process, can effic...
Single-Atom Catalysts Supported on the Graphene/Graphdiyne Heterostructure for Effective CO2 Electroreduction In this work, by means of density functional theory calculations, we systematically investigate the transition metal (TM) anchored on the nitrogen-doped graphene/graphdiyne heterostructure (TM-N4@GRA...
The barrier of CO oxidation on Cr-doped arsenene through Langmuir-Hinshelwood (LH) mechanism is 0.72 eV, which implies that TM-doped arsenene may be promising single atom catalysts for the oxidation of CO.doi:10.1016/j.apsusc.2019.144660Ping Wu a...