Wang, A., Li, J. & Zhang, T. Heterogeneous single-atom catalysis. Nat. Rev. Chem. 2, 65–81 (2018).
Kaiser, S. K. et al. Single-atom catalysts across the periodic table. Chem. Rev. 120, 11703–11809 (2020).
Hulva, J. et al. Unraveling CO adsorption on model single-atom catalysts. Science 371, 375–379 (2021).
Flytzani-Stephanopoulos, M. Gold atoms stabilized on various supports catalyze the water–gas shift reaction. Acc. Chem. Res. 47, 783–792 (2014).
Beniya, A. & Higashi, S. Towards dense single-atom catalysts for future automotive applications. Nat. Catal. 2, 590–602 (2019).
Wang, C.-M., Wang, Y.-D., Ge, J.-W. & Xie, Z.-K. Reaction: industrial perspective on single-atom catalysis. Chem 5, 2736–2737 (2019).
Xiang, H., Feng, W. & Chen, Y. Single‐atom catalysts in catalytic biomedicine. Adv. Mater. 32, 1905994 (2020).
Li, S. et al. Interplay between the spin-selection rule and frontier orbital theory in O2 activation and CO oxidation by single-atom-sized catalysts on TiO2(110). Phys. Chem. Chem. Phys. 18, 24872–24879 (2016).
Fu, Z., Yang, B. & Wu, R. Understanding the activity of single-atom catalysis from frontier orbitals. Phys. Rev. Lett. 125, 156001 (2020).
Spivey, T. D. & Holewinski, A. Selective interactions between free-atom-like d-states in single-atom alloy catalysts and near-frontier molecular orbitals. J. Am. Chem. Soc. 143, 11897–11902 (2021).
Ren, Y. et al. Unraveling the coordination structure-performance relationship in Pt1/Fe2O3 single-atom catalyst. Nat. Commun. 10, 4500 (2019).
Wang, L. et al. Boosting activity and stability of metal single-atom catalysts via regulation of coordination number and local composition. J. Am. Chem. Soc. 143, 18854–18858 (2021).
Wang, Y. et al. CO oxidation on Au/TiO2: condition-dependent active sites and mechanistic pathways. J. Am. Chem. Soc. 138, 10467–10476 (2016).
Zhou, X. et al. Unraveling charge state of supported Au single-atoms during CO oxidation. J. Am. Chem. Soc. 140, 554–557 (2018).
Camellone, M. F. & Fabris, S. Reaction mechanisms for the CO oxidation on Au/CeO2 catalysts: activity of substitutional Au3+/Au+ cations and deactivation of supported Au+ adatoms. J. Am. Chem. Soc. 131, 10473–10483 (2009).
Lang, R. et al. Single-atom catalysts based on the metal–oxide interaction. Chem. Rev. 120, 11986–12043 (2020).
O’Connor, N. J., Jonayat, A. S. M., Janik, M. J. & Senftle, T. P. Interaction trends between single metal atoms and oxide supports identified with density functional theory and statistical learning. Nat. Catal. 1, 531–539 (2018).
Campbell, C. T. Electronic perturbations. Nat. Chem. 4, 597–598 (2012).
Bruix, A. et al. A new type of strong metal–support interaction and the production of H2 through the transformation of water on Pt/CeO2(111) and Pt/CeOx/TiO2(110) catalysts. J. Am. Chem. Soc. 134, 8968–8974 (2012).
Yang, J., Li, W., Wang, D. & Li, Y. Electronic metal–support interaction of single‐atom catalysts and applications in electrocatalysis. Adv. Mater. 32, 2003300 (2020).
Chen, C. et al. Zero‐valent palladium single‐atoms catalysts confined in black phosphorus for efficient semi‐hydrogenation. Adv. Mater. 33, 2008471 (2021).
Chen, Z. et al. Single-atom heterogeneous catalysts based on distinct carbon nitride scaffolds. Natl Sci. Rev. 5, 642–652 (2018).
Hammer, B., Morikawa, Y. & Nørskov, J. K. CO chemisorption at metal surfaces and overlayers. Phys. Rev. Lett. 76, 2141–2144 (1996).
Houk, K. N. Frontier molecular orbital theory of cycloaddition reactions. Acc. Chem. Res. 8, 361–369 (1975).
Fukui, K. The role of frontier orbitals in chemical reactions (Nobel Lecture). Angew. Chem. Int. Ed. 21, 801–809 (1982).
Greiner, M. T. et al. Free-atom-like d states in single-atom alloy catalysts. Nat. Chem. 10, 1008–1015 (2018).
George, S. M. Atomic layer deposition: an overview. Chem. Rev. 110, 111–131 (2010).
Jacobsson, T. J. & Edvinsson, T. Photoelectrochemical determination of the absolute band edge positions as a function of particle size for ZnO quantum dots. J. Phys. Chem. C 116, 15692–15701 (2012).
Xu, H.-Q. et al. Visible-light photoreduction of CO2 in a metal–organic framework: boosting electron–hole separation via electron trap states. J. Am. Chem. Soc. 137, 13440–13443 (2015).
Linsebigler, A. L., Lu, G. & Yates, J. T. Jr Photocatalysis on TiO2 surfaces: principles, mechanisms, and selected results. Chem. Rev. 95, 735–758 (1995).
Lear, T. et al. The application of infrared spectroscopy to probe the surface morphology of alumina-supported palladium catalysts. J. Chem. Phys. 123, 174706 (2005).
Davidson, E. R., Kunze, K. L., Machado, F. B. C. & Chakravorty, S. J. The transition metal-carbonyl bond. Acc. Chem. Res. 26, 628–635 (1993).
Borodziński, A. & Bond, G. C. Selective hydrogenation of ethyne in ethene‐rich streams on palladium catalysts. Part 1. Effect of changes to the catalyst during reaction. Catal. Rev. Sci. Eng. 48, 91–144 (2006).
Hu, M. et al. 50 ppm of Pd dispersed on Ni(OH)2 nanosheets catalyzing semi-hydrogenation of acetylene with high activity and selectivity. Nano Res. 11, 905–912 (2017).
Pei, G. X. et al. Ag alloyed Pd single-atom catalysts for efficient selective hydrogenation of acetylene to ethylene in excess ethylene. ACS Catal. 5, 3717–3725 (2015).
Kumar, G., Lau, S. L. J., Krcha, M. D. & Janik, M. J. Correlation of methane activation and oxide catalyst reducibility and its implications for oxidative coupling. ACS Catal. 6, 1812–1821 (2016).
Zhang, W. et al. Size dependence of Pt catalysts for propane dehydrogenation: from atomically dispersed to nanoparticles. ACS Catal. 10, 12932–12942 (2020).
Gorin, D. J., Sherry, B. D. & Toste, F. D. Ligand effects in homogeneous Au catalysis. Chem. Rev. 108, 3351–3378 (2008).
Glendening, E. D., Landis, C. R. & Weinhold, F. NBO 7.0: new vistas in localized and delocalized chemical bonding theory. J. Comput. Chem. 40, 2234–2241 (2019).
Tran, K. & Ulissi, Z. W. Active learning across intermetallics to guide discovery of electrocatalysts for CO2 reduction and H2 evolution. Nat. Catal. 1, 696–703 (2018).
Bourgeat-Lami, E. & Lang, J. Encapsulation of inorganic particles by dispersion polymerization in polar media: 2. effect of silica size and concentration on the morphology of silica–polystyrene composite particles. J. Colloid Interface Sci. 210, 281–289 (1998).
Guo, J. et al. Dry reforming of methane over nickel catalysts supported on magnesium aluminate spinels. Appl. Catal. A Gen. 273, 75–82 (2004).
Theofanidis, S. A., Galvita, V. V., Poelman, H. & Marin, G. B. Enhanced carbon-resistant dry reforming Fe-Ni catalyst: role of Fe. ACS Catal. 5, 3028–3039 (2015).
Cornu, L., Gaudon, M. & Jubera, V. ZnAl2O4 as a potential sensor: variation of luminescence with thermal history. J. Mater. Chem. C 1, 5419–5428 (2013).
Zhang, J. et al. Deep UV transparent conductive oxide thin films realized through degenerately doped wide-bandgap gallium oxide. Cell Rep. Phys. Sci. 3, 100801 (2022).
Kresse, G. & Furthmüller, J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. Rev. B 54, 11169–11186 (1996).
Kresse, G. & Joubert, D. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. Rev. B 59, 1758–1775 (1999).
Blöchl, P. E. Projector augmented-wave method. Phys. Rev. B 50, 17953–17979 (1994).
Perdew, J. P., Burke, K. & Ernzerhof, M. Generalized gradient approximation made simple. Phys. Rev. Lett. 77, 3865–3868 (1996).
Maintz, S., Deringer, V. L., Tchougréeff, A. L. & Dronskowski, R. Analytic projection from plane‐wave and PAW wavefunctions and application to chemical‐bonding analysis in solids. J. Comput. Chem. 34, 2557–2567 (2013).
Grimme, S., Ehrlich, S. & Goerigk, L. Effect of the damping function in dispersion corrected density functional theory. J. Comput. Chem. 32, 1456–1465 (2011).
Henkelman, G., Arnaldsson, A. & Jónsson, H. A fast and robust algorithm for Bader decomposition of charge density. Comp. Mater. Sci. 36, 354–360 (2006).
Henkelman, G., Uberuaga, B. P. & Jónsson, H. A climbing image nudged elastic band method for finding saddle points and minimum energy paths. J. Chem. Phys. 113, 9901–9904 (2000).
Reed, A. E., Curtiss, L. A. & Weinhold, F. Intermolecular interactions from a natural bond orbital, donor-acceptor viewpoint. Chem. Rev. 88, 899–926 (1988).
Gaussian 16, Revision C.01 (Theoretical Chemistry Institute, Univ. Wisconsin, 2018).
Glendening, E. D. & Weinhold, F. Natural resonance theory: I. General formalism. J. Comput. Chem. 19, 593–609 (1998).
Filot, I. A. W., van Santen, R. A. & Hensen, E. J. M. The optimally performing Fischer–Tropsch catalyst. Angew. Chem. Int. Ed. 53, 12746–12750 (2014).
Filot, I. A. W. et al. First-principles-based microkinetics simulations of synthesis gas conversion on a stepped rhodium surface. ACS Catal. 5, 5453–5467 (2015).
Stegelmann, C., Andreasen, A. & Campbell, C. T. Degree of rate control: how much the energies of intermediates and transition states control rates. J. Am. Chem. Soc. 131, 8077–8082 (2009).
