Coadsorption Interfered CO Oxidation over Atomically Dispersed Au on h-BN

Abstract

Similar to the metal centers in biocatalysis and homogeneous catalysis, the metal species in single atom catalysts (SACs) are charged, atomically dispersed and stabilized by support and substrate. The reaction condition dependent catalytic performance of SACs has long been realized, but seldom investigated before. We investigated CO oxidation pathways over SACs in reaction conditions using atomically dispersed Au on h-BN (AuBN) as a model with extensive first-principles-based calculations. We demonstrated that the adsorption of reactants, namely CO, O2 and CO2, and their coadsorption with reaction species on AuBN would be condition dependent, leading to various reaction species with different reactivity and impact the CO conversion. Specifically, the revised Langmuir–Hinshelwood pathway with the CO-mediated activation of O2 and dissociation of cyclic peroxide intermediate followed by the Eley–Rideal type reduction is dominant at high temperatures, while the coadsorbed CO-mediated dissociation of peroxide intermediate becomes plausible at low temperatures and high CO partial pressures. Carbonate species would also form in existence of CO2, react with coadsorbed CO and benefit the conversion. The findings highlight the origin of the condition-dependent CO oxidation performance of SACs in detailed conditions and may help to rationalize the current understanding of the superior catalytic performance of SACs.

Theoretical study of adsorption properties and CO oxidation reaction on surfaces of higher tungsten boride

“…It is important to note that the energy barrier for the CO oxidation reaction may appear to be higher than that of Au nanoparticles, which is approximately 0.4 eV 77 . However, when considering the overall structure of the noble metal, the range of values is significantly different.…”

Recent advances in Zn-MOFs and their derivatives for cancer therapeutic applications

“…In addition, we need to increase our efforts to study the basic relationship between Zn-MOFs and linkers to identify future gaps in cancer research. 16 At the same time, we can develop more new biocompatible materials in combination with Zn-MOFs and find more effective ways to explore the transport, absorption, metabolism, and excretion pathways of Zn-MOFs in the human body. We can also study the life cycle of Zn-MOFs in tissues in greater depth to maximise the effectiveness of cancer treatment.…”

“…Among the reviews on Zn-MOFs published in the last five years, a systematic review summarising single/multiple stimulation of Zn-based MOF drug carriers from the perspective of pH response reported in the last 20 years was conducted by Liu et al 15 whereas Rashda Safdar Ali et al reviewed and summarised the methods of fabricating different Zn-MOF-based sensors and their applications in early cancer diagnosis and treatment. 16 Unlike them, this review concentrates on exploring the synthesis of Zn-MOFs and their advances in cancer chemotherapy (CT), phototherapy, chemodynamic therapy (CDT), sonodynamic therapy (SDT), immunotherapy, gene therapy, starvation therapy, or the combination of two and more of the above therapies. Tables 2 and 3 summarize the recent findings of nano-formulations of Zn-MOFs for oncology therapy.…”

Synergistic Catalytic Effect of Ag and MgO Nanoparticles Supported on Defective BN Surface in CO Oxidation Reaction

“…nanoparticles (NPs) used in heterogeneous catalysis [ 1 ]. These nanohybrids have shown their efficiency in the reactions of light alkene dehydrogenation [ 2 ], methane partial oxidation [ 3 ] and dry reforming [ 4 ], hydrogen peroxide generation [ 5 ], styrene production [ 6 ], and many others [ 7 , 8 , 9 , 10 , 11 , 12 , 13 ]. The h -BN edges can intensify chemical reactions by creating new active sites for the activation of molecules.…”