Publications by authors named "Xiran Cheng"

Article Synopsis
  • The integration of machine learning potentials (MLPs) in heterogeneous catalysis research helps identify active sites and enhances understanding of catalytic processes.
  • MLPs leverage large databases from density functional theory (DFT) to predict atomic configurations and energies accurately, enabling simulations of larger systems and longer timeframes.
  • The review highlights advancements in MLP usage, showcases successful case studies in catalyst modeling, and discusses challenges within this approach.
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Introduction: The diversity, nitrogen-fixing capacity and heavy metal tolerance of culturable rhizobia in symbiotic relationship with surviving in vanadium (V) - titanium (Ti) magnetite (VTM) tailings is still unknown, and the rhizobia isolates from the extreme barren VTM tailings contaminated with a variety of metals would provide available rhizobia resources for bioremediation.

Methods: plants were cultivated in pots containing the VTM tailings until root nodules formed, and then culturable rhizobia were isolated from root nodules. The diversity, nitrogen-fixing capacity and heavy metal tolerance of rhizobia were performed.

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The contribution of rhizobia in the mitigation of non-enzymatic antioxidants against nitrogen deficiency and heavy metal toxicity for legume plant is not clear. Therefore, it is hypothesized that the inoculation of rhizobia could mitigate nitrogen deficiency and nickel (Ni) stresses in P. pinnata tissues by enhancing the formation of certain non-enzymatic antioxidants.

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In this research, micro Coix lacryma-jobi L. vertical flow constructed wetlands (VFCWs) were set up using domestic sewage (DWS) and 1/2 Hoagland nutrient solution (HNS) as VFCWs water sources. 0, 20 mg L and 40 mg L of Cr (in the form of KCrO) were added into the water sources separately in order to study the response of Coix lacryma-jobi L.

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Nickel is widely spread by different anthropogenic activities and shows toxicity for plant growth and development. Whether rhizobia symbiotically fix nitrogen can eliminate or reduce nickel toxic effect on plant or not is still unknown. This study was aimed to investigate the effect of different rhizobia genus inoculation on growth, nitrogen fixing ability, metal accumulation and enzymatic antioxidative balance of Pongamia pinnnaa.

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The formation of surface oxides on metal surfaces is not only important in materials science, but also of significance in heterogeneous catalysis due to the fact that during most oxidation reactions the metal catalysts are inevitably oxidized, which may cause dramatic consequences in the reactions. In this work, we perform a thorough investigation on the formation of surface oxides on Pd(211) using advanced first principles calculations. A detailed mechanism of the surface oxide formation is revealed: starting from simple O chemisorption, the step sites of Pd(211) are oxidized by formation of local linear O-Pd-O oxide structures and then planar Pd-O4 structures as the O coverage is increased; the local oxide structures spread out to yield a surface oxide layer, and finally 3-dimesional oxide forms with the increase of the degree of surface oxidation.

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