title: Design Principles of Inert Substrates for Exploiting Gold Clusters' Intrinsic Catalytic Reactivity.
abstract: Ultralow stability of gold clusters prohibits the understanding of their intrinsic reactivity (that is vital for revealing the origin of gold's catalytic properties). Using density functional theory including many-body dispersion method, we aim to ascertain effective ways in exploiting gold clusters' intrinsic reactivity on carbon nanotubes (CNTs). We find that the many body van der Waals interactions are essential for gold clusters' reactivity on CNTs and even for O2 activation on these supported clusters. Furthermore, curvature and dopant of CNTs are found to qualitatively change the balance between physisorption and chemisorption for gold clusters on CNTs, determining the clusters' morphology, charge states, stability, and reactivity, which rationalize the experimental findings. Remarkably, N doped small curvature CNTs, which effectively stabilize gold clusters and retain their inherent geometric/electronic structures, can be promising candidates for exploiting gold clusters' intrinsic reactivity.
authors.affiliation: Key Laboratory of Automobile Materials, Ministry of Education, and School of Materials Science and Engineering, Jilin University, Changchun 130022, China.
authors.forename: Wang
authors.initials: W
authors.lastname: Gao
authors.affiliation: Key Laboratory of Automobile Materials, Ministry of Education, and School of Materials Science and Engineering, Jilin University, Changchun 130022, China.
authors.forename: Ting
authors.initials: T
authors.lastname: Ting Cui
authors.affiliation: Key Laboratory of Automobile Materials, Ministry of Education, and School of Materials Science and Engineering, Jilin University, Changchun 130022, China.
authors.forename: Yong
authors.initials: Y
authors.lastname: Fu Zhu
authors.affiliation: Key Laboratory of Automobile Materials, Ministry of Education, and School of Materials Science and Engineering, Jilin University, Changchun 130022, China.
authors.forename: Zi
authors.initials: Z
authors.lastname: Wen
authors.affiliation: Key Laboratory of Automobile Materials, Ministry of Education, and School of Materials Science and Engineering, Jilin University, Changchun 130022, China.
authors.forename: Ming
authors.initials: M
authors.lastname: Zhao
authors.affiliation: Key Laboratory of Automobile Materials, Ministry of Education, and School of Materials Science and Engineering, Jilin University, Changchun 130022, China.
authors.forename: Jian
authors.initials: J
authors.lastname: Chen Li
authors.affiliation: Key Laboratory of Automobile Materials, Ministry of Education, and School of Materials Science and Engineering, Jilin University, Changchun 130022, China.
authors.forename: Qing
authors.initials: Q
authors.lastname: Jiang