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Creation, stabilization, characterization, and control of single transition metal (TM) atoms may lead to significant advancement of the next-generation catalyst. Metal organic network (MON) in which single TM atoms are coordinated and separated by organic ligands is a promising class of material that may serve as a single atom catalyst. Our density functional theory-based calculations of MONs in which dipyridyl tetrazine (DPTZ) ligands coordinate with a TM atom to form linear chains leads to two types of geometries of the chains. Those with V, Cr, Mo, Fe, Co, Pt, or Pd atoms at the coordination center are planar while those with Au, Ag, Cu, or Ni are non-planar. The formation energies of the chains are high (∼2.0–7.9 eV), suggesting that these MON can be stabilized. Moreover, the calculated adsorption energies of CO and O₂on the metal atom at center of the chains with the planar configuration lie in the range 1.0–3.0 eV for V, Cr, Mo, Fe, and Co at the coordination center, paving the way for future studies of CO oxidation on TM-DPTZ chains with the above five atoms at the coordination center.

 

Portrait cartoonization aims at translating a portrait image to its cartoon version, which guarantees two conditions, namely, reducing textural details and synthesizing cartoon facial features (e.g., big eyes or line-drawing nose). To address this problem, we propose a two-stage training scheme based on GAN, which is powerful for stylization problems. The abstraction stage with a novel abstractive loss is used to reduce textural details. Meanwhile, the perception stage is adopted to synthesize cartoon facial features. To comprehensively evaluate the proposed method and other state-of-the-art methods for portrait cartoonization, we contribute a new challenging large-scale dataset named CartoonFace10K. In addition, we find that the popular metric FID focuses on the target style yet ignores the preservation of the input image content. We thus introduce a novel metric FISI, which compromises FID and SSIM to focus on both target features and retaining input content. Quantitative and qualitative results demonstrate that our proposed method outperforms other state-of-the-art methods. 

A chiral 3D coordination compound, [Gd 2 (L) 2 (ox) 2 (H 2 O) 2 ], arranged around a dinuclear Gd unit has been characterized by X-ray photoemission and X-ray absorption measurements in the context of density functional theory studies. Core level photoemission of the Gd 5p multiplet splittings indicates that spin orbit coupling dominates over j–J coupling evident in the 5p core level spectra of Gd metal. Indications of spin–orbit coupling are consistent with the absence of inversion symmetry due to the ligand field. Density functional theory predicts antiferromagnet alignment of the Gd 2 dimers and a band gap of the compound consistent with optical absorption. 

Constructing single atom catalysts with fine-tuned coordination environments can be a promising strategy to achieve satisfactory catalytic performance. Herein, via a simple calcination temperature-control strategy, CeO₂supported Pt single atom catalysts with precisely controlled coordination environments are successfully fabricated. The joint experimental and theoretical analysis reveals that the Pt single atoms on Pt₁/CeO₂prepared at 550 °C (Pt/CeO₂-550) are mainly located at the edge sites of CeO₂with a Pt–O coordination number ofca. 5, while those prepared at 800 °C (Pt/CeO₂-800) are predominantly located at distorted Ce substitution sites on CeO₂terrace with a Pt–O coordination number ofca. 4. Pt/CeO₂-550 and Pt/CeO₂-800 with different Pt₁-CeO₂coordination environments exhibit a reversal of activity trend in CO oxidation and NH₃oxidation due to their different privileges in reactants activation and H₂O desorption, suggesting that the catalytic performance of Pt single atom catalysts in different target reactions can be maximized by optimizing their local coordination structures.

 

Counting multi-vehicle motions via traffic cameras in urban areas is crucial for smart cities. Even though several frameworks have been proposed in this task, there is no prior work focusing on the highly common, dense and size-variant vehicles such as motorcycles. In this paper, we propose a novel framework for vehicle motion counting with adaptive label-independent tracking and counting modules that processes 12 frames per second. Our framework adapts hyperparameters for multi-vehicle tracking and properly works in complex traffic conditions, especially invariant to camera perspectives. We achieved the competitive results in terms of root-mean-square error and runtime performance. 

Future molecular microelectronics require the electronic conductivity of the device to be tunable without impairing the voltage control of the molecular electronic properties. This work reports the influence of an interface between a semiconducting polyaniline polymer or a polar poly-D-lysine molecular film and one of two valence tautomeric complexes, i.e. , [Co III (SQ)(Cat)(4-CN-py) 2 ] ↔ [Co II (SQ) 2 (4-CN-py) 2 ] and [Co III (SQ)(Cat)(3-tpp) 2 ] ↔ [Co II (SQ) 2 (3-tpp) 2 ]. The electronic transitions and orbitals are identified using X-ray photoemission, X-ray absorption, inverse photoemission, and optical absorption spectroscopy measurements that are guided by density functional theory. Except for slightly modified binding energies and shifted orbital levels, the choice of the underlying substrate layer has little effect on the electronic structure. A prominent unoccupied ligand-to-metal charge transfer state exists in [Co III (SQ)(Cat)(3-tpp) 2 ] ↔ [Co II (SQ) 2 (3-tpp) 2 ] that is virtually insensitive to the interface between the polymer and tautomeric complexes in the Co II high-spin state.