Au/Ta(110) and Au/Nb(110) as Highly Active, Stable, and Inexpensive Catalysts for Oxygen Reduction Reaction on Hydrogen Fuel Cell Cathodes: Prediction from First Principles

Abstract

We propose here structures – a gold monolayer on early transition metal surfaces – as a promising alternative to the prohibitively expensive platinum‐based electro‐catalysts for the oxygen reduction reaction (ORR), which occurs on hydrogen fuel cell cathodes. Based on existing knowledge and educated guesses, we preselect Au/Nb, Au/Ta, Au/Mo, and Au/W as potential catalysts. Our calculations show that these materials are stable and have very high dissolution potentials. A deviation from the linear scaling for the binding energy of ORR intermediates, revealed for Au/Nb and Au/Ta, has a desired impact on the ORR thermodynamics. We find it to be a result of hybridization of p‐electronic states of oxygen belonging the OOH‐radical and Au‐pz states. The calculated ORR free energy diagrams show that the ORR onset potentials for Au/Nb and Au/Ta are significantly higher than that for Pt. We thus predict two inexpensive, thermodynamically and electrochemically stable, and highly active ORR catalysts.

Mechanism of Oxygen Reduction Reaction in Alkaline Medium on Nitrogen‐Doped Graphyne and Graphdiyne Families: A First Principles Study

“…But their adaptation is yet to reach commercial maturity due to an unfortunate lack of efficient and economic cathode materials [3,4] that can facilitate oxygen reduction reaction (ORR), the most significant part in the work-cycle of fuel cells. Platinum (Pt) and metal oxides, owing to their low overpotentials, have traditionally been the most celebrated cathode materials in this regard; [5,6] but drawbacks such as high cost, [7] sluggish ORR kinetics, [8] poor selectivity [9] and carbon monoxide (CO) poisoning [10] severely limit their large-scale deployment. Hence, an extensive search for alternative efficient, low cost, metal-free electrocatalysts for ORR has lately been initiated by the scientific community all over the world.…”

Biomass Waste‐Derived Electrocatalyst Constructed with g‐C3N4 as a Multifunctional Template for Efficient Oxygen Reduction Reaction

“…[21] Hence, searching convenient method that can convert biomass wastes into high-value-added materials will have great significance for developing new electrocatalysts and alleviating the pressure on the ecological environment. [22][23][24] In the prior technique, biomass pyrolysis was considered to be one of the simplest ways to convert it into carbonaceous materials. Nevertheless, the materials produced by direct biomass pyrolysis are usually with a stacked block structure, with low specific surface area and poor conductivity, resulting in poor ORR performance.…”

“…The global biomass waste generated by plants and animals exceeds 140 billion metric tons every year, which brings a heavy burden to the ecological environment and management [21] . Hence, searching convenient method that can convert biomass wastes into high‐value‐added materials will have great significance for developing new electrocatalysts and alleviating the pressure on the ecological environment [22–24] . In the prior technique, biomass pyrolysis was considered to be one of the simplest ways to convert it into carbonaceous materials.…”

Tuning the Properties of Metal Surfaces to Make Them CO‐Tolerant and Highly Active Catalysts for Hydrogen Oxidation: A First‐Principles Approach

“…Yet, most of the adsorbate‐surface bonds have a mixed covalent‐ionic character, and some of them are rather more ionic than covalent. Having this in mind, a number of attempts to work around the linear scaling limitations have rendered promising catalysts for the CO 2 reduction reaction [12] and oxygen reduction reaction, [17–19] thus encouraging further search along this direction.…”