Related papers: Platinum-based Catalysts for Oxygen Reduction Reac…
The practical application of quantum technologies to chemical problems faces significant challenges, particularly in the treatment of realistic basis sets and the accurate inclusion of electron correlation effects. A direct approach to…
The transition to sustainable green hydrogen production demands innovative electrocatalyst design strategies that can overcome current technological limitations. This study introduces a comprehensive data-driven approach to predicting and…
Hydrogen is a promising energy carrier and key agent for many industrial chemical processes1. One method for generating hydrogen sustainably is via the hydrogen evolution reaction (HER), in which electrochemical reduction of protons is…
The CO_{2} electro-reduction reaction (CORR) is a promising avenue to convert greenhouse gases into high-value fuels and chemicals, in addition to being an attractive method for storing intermittent renewable energy. Although…
We demonstrate the first end-to-end integration of high-performance computing (HPC), reliable quantum computing, and AI in a case study on catalytic reactions producing chiral molecules. We present a hybrid computation workflow to determine…
The kinetics of the oxygen reduction reaction (ORR) on the practical air cathode in a Lithium air cell, which is conventionally composed of porous carbon with or without catalysts supported on it, was investigated. The mechanism and…
We report here results of our density functional theory based computational studies of the electronic structure of the Pd-Co alloy electrocatalysts and energetics of the oxygen reduction reaction (ORR) on their surfaces. The calculations…
The coupled quantum dynamics of electrons and protons is ubiquitous in many dynamical processes involving light-matter interaction, such as solar energy conversion in chemical systems and photosynthesis. A first-principles description of…
Quantum computing presents a promising alternative to classical computational methods for modeling strongly correlated materials with partially filled d orbitals. In this study, we perform a comprehensive quantum resource estimation using…
Platinum, to date, is the most widely applied electrocatalyst for hydrogen evolution reaction (HER) in acidic media. It is assumed to be a proton-blocking catalyst with only surface-limited adsorption of the reaction intermediates. Here, we…
Exploring and developing low-cost, high-performance, and stable catalysts for the oxygen reduction reaction (ORR) is of great importance, though progress is ongoing. In this work, a simple evaporation-pyrolysis method is employed to…
Quantum computers have the potential to simulate chemical systems beyond the capability of classical computers. Recent developments in hybrid quantum-classical approaches enable the determinations of the ground or low energy states of…
We develop a workflow within the ONIOM framework and demonstrate it on the hybrid computing system consisting of the supercomputer Fugaku and the Quantinuum Reimei trapped-ion quantum computer. This hybrid platform extends the layered…
Climate change is becoming one of the greatest challenges to the sustainable development of modern society. Renewable energies with low density greatly complicate the online optimization and control processes, where modern advanced…
Transition metal oxides are state-of-the-art materials for catalysing the oxygen evolution reaction (OER), whose slow kinetics currently limit the efficiency of water electrolysis. However, microscale physicochemical heterogeneity between…
M-N-C single-atom catalysts (SACs) have emerged as a potential substitute for the costly platinum-group catalysts in oxygen reduction reaction (ORR). However, several critical aspects of M-N-C SACs in ORR remain poorly understood, including…
Oxygen reduction catalysts frequently suffer from degradation under harsh operating conditions, and the limited understanding of the underlying mechanisms hampers the development of effective mitigation strategies. In this study, we…
Free electrons interacting coherently with optical fields provide a powerful platform for quantum simulation and quantum control. For kiloelectron-volt electron energies, even optical photon emission and absorption produce appreciable…
The article summarizes the study performed in the context of the Deloitte Quantum Climate Challenge in 2023. We present a hybrid quantum-classical method for calculating Potential Energy Surface scans, which are essential for designing…
Quantum computing is rapidly emerging as a new computing paradigm with the potential to improve decision-making, optimization, and simulation across industries. For industrial engineering (IE) and operations research (OR), this shift…