Single-atom metal-modified graphenylene as a high-activity catalyst for CO and NO oxidation

Abstract

<p>Herein, the adsorption behaviors and interactions of different gas species on single-metal atom-anchored graphenylene (M–graphenylene, M = Mn, Co, Ni, and Cu) sheets were investigated by first-principles calculations.</p>

Comparative Study of NO and CO Oxidation Reactions on Single‐Atom Catalysts Anchored Graphene‐like Monolayer

“…If the interaction is too strong, the gas reactants have large difficulty in dissociating and then forming products. For the LH mechanism reactions, the graphenylene‐Pt (and ‐Pd) sheets exhibit the higher catalytic activities for NO and CO oxidations (<0.4 eV) than those on Mn (0.95 eV and 1.24 eV), Ni (0.73 eV and 0.53 eV) and Ru atoms (0.82 eV and 0.67 eV), [53,54] since the relatively weak coadsorption of gas reactants on Pt and Pd catalysts (<0.3 eV) as starting step are easier to proceed. Meanwhile, these CO oxidation reactions on graphenylene‐Pt (and ‐Pd) sheets also have smaller energy barriers than the single‐atom doped graphene substrates, such as Cu (0.54 eV), [55] Pt (0.46 eV), [56] Pd (0.60 eV), [57] Fe (0.64 eV) [47] .…”

Unveiling a New 2D Semiconductor: Biphenylene-Based InN

“…The first one was recently obtained by surface polymer dehydrogenation (HF-zipping), while the second one was produced via polymerization reactions using the 1,3,5-trihydroxybenene precursor . Many reports, mainly based on density functional theory (DFT), have demonstrated that both monolayers are suitable for diverse applications, including catalysis, molecular membranes, water purification, gas sensing, − thermoelectricity, − optoelectronics, energy storage, − electronics, and catalysis. , …”

Theoretical insights into graphenylene-based triple-atom catalysts for efficient nitrogen fixation

“…36 Moreover, GP was predicted to have good application potential in catalyst fields. Tang et al 37–40 found that NO and CO oxidation reactions can be achieved in the single-atom Pt, Pd, Ru, Fe, Mn, CO, Ni, Mo and Cu anchored GPs. Furthermore, as far as we know, studies about using GP as a catalyst support to load atoms are all at the theoretical level at the moment.…”