Themed collection Editor’s Choice: Single-atom and nanocluster catalysis

The catalytic properties of atomically precise gold-based nanoclusters can be tailored by precisely modulating the surface sites on the nanoclusters.

To explore oxide-supported single-atom catalysts (SACs) at the atomic level, a recently developed surface free energy approach may help fabricate well-defined SACs to tackle some key issues in the future.

The many fundamental properties of ultrasmall noble metal nanoclusters have made it increasingly clear that they possess enormous potential for photo- and electro-catalytic applications due to their unique electronic and optical properties.

Gold nanocatalysts with different sizes (nanoparticles and nanoclusters) show different catalytic performances for various selective hydrogenation reactions.

This review details methods used to activate Au and Ag clusters for catalysis and routes that have been effective in mitigating sintering.

This review summarizes recent developments in the photo/electro catalytic and photosensitizing characteristics of metal and alloy NCs for green energy and medical applications.

Photophysics of atomically precise metal nanoclusters (MNCs) is an emerging area of research due to their potential applications in optoelectronics, photovoltaics, sensing, bio-imaging and catalysis.

This Minireview highlights recent key developments of atomically dispersed catalytic sites for photocatalytic CO₂ reduction and elucidates the common fundamentals behind various materials systems.

S/Se atoms at the metal–ligand interface can play an important role in determining the overall electrocatalytic performance of Au nanoclusters.

We present a novel approach to produce gold nanoclusters (Au NCs) in the pores of mesoporous silica nanoparticles (MSNs) by sequential and controlled addition of metal ions and reducing agents.

The HER performance of MoS₂ is enhanced dramatically by doping single Ni atoms into Mo sites.

PtCuBi selective electrooxidation of glycerol to value-added chemicals.

The sub-1.5 nm Cu clusters are prepared through simultaneous cooling–microwave heating and employed for the synthesis of various polycycles.

Boosting hot-electron extraction for photochemistry: triple role of surface morphology of SiO₂–Au–Pt plasmonic hetero-nanostructures.

Density Functional Theory (DFT) calculations reveal that ligand removal energetics in thiolate-protected nanoclusters can be accurately predicted through simple metal–thiolate complex calculations.

Elucidating the location of stabilized nanoclusters within their protein hosts is an existing challenge towards the optimized development of functional protein-nanoclusters.

Colloidal nanocrystals allow investigating sintering phenomena in supported catalysts.

Interactive dynamics between ligand shell and atomically precise nanocluster define stability and open possibilities for catalytic reactions at unprotected sites.

We investigate the geometric and electronic properties of single-atom catalysts (SACs) for electrocatalytic CO₂ reduction reaction (eCO₂RR).

Active sites are preserved in the citric acid-capped Au nanoclusters prepared in solid state. In water, the rapid dissolution of citric acid allows the reactants to easily access the active sites of infant Au nanoclusters leading to faster catalysis.

The ability to conduct the self-assembly of nanometer-scale building blocks is the core issue in achieving “bottom-up” fabrications of desired superstructures.

Ultrasmall Pd nanoclusters confined within silica layers show high activity for formic acid oxidation with excellent stability.

We describe selective light-driven biochemical catalysis in living nano-biohybrid organisms made from different atomically-precise gold nanoclusters.

Single-atom catalysts based on transition metal-doped phosphorene feature excellent electrocatalytic activity towards ORR, OER and HER.

Interstratified 2D nanohybrids of chromium hydroxide–molybdenum disulfide with improved electrode functionality are synthesized by the self-assembly of anionic monolayered MoS₂ nanosheets with cationic chromium hydroxide nanoclusters.

Benefitting from the desired potential-induced interfacial synergy, the Ru–NiFe LDH interfaces will convert to RuO₂–NiFe(OOH)_x interfaces to meet the requirements of an anode and cathode reaction, respectively.

The Ni–Ag interface furnishes a reduced energy pathway for the enhanced hydrogen evolution reaction.

Designed fabrication of flexible metal alloy nanocluster–polyaniline hybrid materials for efficient (bio)electrochemical applications.

The reaction pathways of ethylene hydrogenation on pristine (Au_n, n = 8 and 20) and rhodium-doped (Au_nRh) gold clusters are explored by DFT calculations.

A single V atom anchored on h-BN exhibits outstanding catalytic activity for the NRR with a low onset potential of 0.25 V.

Metal single-atom coordinated graphitic carbon nitride exhibits excellent catalytic activity toward CO oxidation.

Ultrafine Ru nanoclusters were encapsulated in porous organic cages for catalytic hydrolysis of ammonia borane and tandem hydrogenation reactions.

MoS₂ edges exhibit good hydrogen evolution reaction (HER) activity but poor oxygen evolution reaction (OER) activity.

Ni@C₉N₄ performs as a promising bifunctional electrocatalyst with N and Ni atoms as the catalytic active sites for HER and OER, with calculated hydrogen adsorption Gibbs free energy (ΔG_H*) of −0.04 eV and OER overpotential (η^OER) of 0.31 V.

Au₂₄ without a core atom exhibits higher activity in the intramolecular hydroamination of alkynes than Au₂₅ with the core atom.

Au₈Ag₃(PPh₃)₇Cl₃ alloy nanoclusters with C₃-axis Ag doping exhibit photothermodynamic and electrochemical stability improvements to afford photoluminescence and photocatalytic oxidation enhancement.

Pt single atoms, stable on alumina under O₂, form mobile clusters under H₂, due to adsorbate- and nuclearity-dependent metal-support interaction.

Single-atom catalysis, which utilizes single atoms as active sites, is one of promising ways to enhance the catalytic activity and to reduce the amount of precious metals used. Here by means of density functional theory based thermodynamics we show that the single platinum atoms preferentially adsorb on the substitutional carbon sites at the hydrogen terminated graphene edge.

Zero-valent iron nanoclusters with an ultrafine size have been prepared by a micelle-assisted process, and exhibit high catalytic activity and stability.