Toward quantum science- and technology-enabled heterogeneous catalysis

Abstract

Quantum science and technology offers emerging opportunities for heterogeneous catalysis through both novel materials and advanced computational methodologies. This perspective examines two complementary but distinct developments: quantum materials, whose intrinsic electronic properties can directly influence catalytic behavior, and quantum computing, which is being explored as a potential future computational platform for selected electronic structure problems. Quantum computing is discussed herein as a numerical paradigm based on quantum algorithms, rather than as a new chemical theory. Its prospective relevance to catalysis lies in the long-term possibility of complementing established quantum-chemical methods, including density functional theory and wavefunction-based approaches, particularly for systems involving strong electronic correlations, multiple spin states, or nonadiabatic effects. At present, these applications remain largely limited to proof-of-concept studies on small or idealized models. In parallel, quantum materials including topological and spin-polarized systems offer experimentally accessible platforms in which unconventional electronic features, such as surface-localized electronic states, high carrier mobility, and spin order, can modify the adsorption energetics and charge-transfer processes. We outline catalyst design strategies with emphasis on photon- and electron-driven reactions. Key challenges related to synthesis, stability, scalability, and characterization are discussed. Overall, this perspective highlights how rigorously defined quantum electronic effects, combined with advanced experimental and computational tools, can inform catalyst design while remaining grounded in current theoretical and practical limitations.