The activation of O2 on metal surfaces is a critical process for heterogeneous catalysis and materials oxidation. Fundamental studies of well-defined metal surfaces using a variety of techniques have given crucial insight into the mechanisms, energetics, and dynamics of O2 adsorption and dissociation. Here, trends in the activation of O2 on transition metal surfaces are discussed, and various O2 adsorption states are described in terms of both electronic structure and geometry. The mechanism and dynamics of O2 dissociation are also reviewed, including the importance of the spin transition. The reactivity of O2 and O toward reactant molecules is also briefly discussed in the context of catalysis. The reactivity of a surface toward O2 generally correlates with the adsorption strength of O, the tendency to oxidize, and the heat of formation of the oxide. Periodic trends can be rationalized in terms of attractive and repulsive interactions with the d-band, such that inert metals tend to feature a full d band ...

O2 Activation by Metal Surfaces: Implications for Bonding and Reactivity on Heterogeneous Catalysts

Precise control over the size, shape, composition, structure, and crystal phase of random alloy and intermetallic nanocrystals has been intensively explored in technologically important application...

Noble-Metal Based Random Alloy and Intermetallic Nanocrystals: Syntheses and Applications.

Structurally ordered intermetallic compounds possess unique chemical and physical properties, making them an interesting class of materials for application in electrocatalytic reactions. This Review comprises the work on intermetallic compounds used for energy relevant electrocatalysis and is structured by the reactions in scope, which are the hydrogen evolution reaction (HER), electrochemical carbondioxide reduction reaction (eCO2RR), oxygen reduction reaction (ORR), hydrogen oxidation reaction (HOR) as well as the oxidation reactions of formic acid (FAOR), methanol (MOR), and ethanol (EtOR). Optimization pathways for electrocatalysts, based on the adjustability of the intermetallic materials, are highlighted, and experimental data are provided in a comparative manner, to provide an overview, foundation, and reference for further development.

Electrochemical Energy Conversion on Intermetallic Compounds: A Review

The rational design of high-performance tri-functional electrocatalysts plays an important role for the fast development of Zn-air batteries (ZABs) and water splitting and still remains a great challenge up to date. Herein, Co4N nanoparticles encapsulated in nitrogen doped carbon (Co4N@NC) composite has been conveniently fabricated which shows excellent stability over 750 h at 5 mA cm−2 and the voltage gap remain almost constant for long cycles. Flexible ZABs assembled based on this catalyst can be normally charged/discharged at any bent angles. Co4N@NC also can be used as HER catalyst to derive efficient splitting water under the ZABs which are assembled with Co4N@NC as ORR/OER catalyst. Density functional theory calculations reveal that N-doping in Co crystal could improve electronic conductivity, decrease the overpotential and accelerate reaction kinetics for OER/ORR. The above results indicate that Co4N@NC can be used as promising tri-functional high performance catalyst for Zn-air battery and overall water splitting.

Co4N nanoparticles encapsulated in N-doped carbon box as tri-functional catalyst for Zn-air battery and overall water splitting

The production of H2 O2 via the electrochemical oxygen reduction reaction (ORR) presents an attractive decentralized alternative to the current industry-dominant anthraquinone process. However, in order to achieve viable commercialization of this process, a state-of-the-art electrocatalyst exhibiting high activity, selectivity, and long-term stability is imperative for industrial applications. Herein, an in-depth discussion on the current frontiers in electrocatalyst design is provided, emphasizing the influences of electronic and geometric effects, surface structure, and the effects of heteroatom functionalization on the catalytic performance of commonly studied materials (metals, alloys, carbons). The limitations on the performance of the current catalyst materials are also discussed, together with alternative strategies to overcome the impediments. Finally, directions of future research efforts for the discovery of next-generation ORR electrocatalysts are highlighted.

Tailoring the Electrochemical Production of H 2 O 2 : Strategies for the Rational Design of High‐Performance Electrocatalysts

Detailed density functional theory (DFT) calculations of the adsorption energies (Ead) for oxygen on monolayer Pd on top of the Pd–Cu face-centered cubic (FCC) alloy and intermetallic B2 structure revealed a linear correspondence between the adsorption energies and the d-band center position. The calculated barrier (Ebarrier) for oxygen dissociation depends linearly on the reaction energy difference (ΔE). The O2 has a stronger adsorption strength and smaller barrier on the intermetallic Pd–Cu surface than on its FCC alloy surface. The room-temperature free energy (ΔG) analysis suggests the oxygen reduction reaction (ORR) pathways proceed by a direct dissociation mechanism instead of hydrogenation into OOH. These results might be of use in designing intermetallic Pd–Cu as ORR electrocatalysts.

DFT Study on Intermetallic Pd–Cu Alloy with Cover Layer Pd as Efficient Catalyst for Oxygen Reduction Reaction

The initial oxidation process of the Ti(0001) surface is investigated based on the diffusion of oxygen with a potential barrier by first-principles methods. The results show that oxygen molecules can dissociate freely at the Ti surface without an energy barrier and oxygen atoms are chemisorbed on the face-centered cubic (FCC) site of the surface. At low oxygen coverage on the surface, the nearest-neighbor oxygen can assist the diffusion of oxygen from the surface into the sublayer, due to the decrease in the energy barrier. Based on the analysis of the adsorption energy and diffusion barrier, the double-layer model of oxygen adsorption is proposed. With this model, the change in work function is analyzed by following the increase in adsorbed oxygen from 0 to 200%, and is consistent with the experimental results.

Oxidation of the titanium(0001) surface: diffusion processes of oxygen from DFT

Origin of efficient oxygen reduction reaction on Pd monolayer supported on Pd-M (M=Ni, Fe) intermetallic alloy

The bimetallic nanoparticles with core-shell structure have attracted much attention due to the excellent catalytic performance recently. We examined the thickness effect of the Pd overlayer/shell on Cu substrate/core on the catalytic ability of the overlayer using first-principle calculations and d-band center theory. It is found that overlayer thickness has the important effect on the d-band center of Pd layer. There is a quasi-linear relationship between the adsorption energies of O, O2, and CO and energy level of d-band center which is modulated by the overlayer thickness. The energy barriers of isolated O2 dissociation and CO oxidation are found to have an opposite trend with the shift of the d-band center. With this rule, the dissociation of O2 with the assistant of nearby CO is found to be easier on the surface of 2L-Pd/Cu(111).

Layer effect on catalytic activity of Pd-Cu bimetal for CO oxidation

DFT study on bimetallic Pt/Cu(1 1 1) as efficient catalyst for H2 dissociation

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