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Yinghao Sun and Frank Cheng
Hydrogen embrittlement (HE) of steel pipelines in high-pressure gaseous environments is a potential threat to the pipeline integrity. The occurrence of gaseous HE is subjected to associative adsorption of hydrogen molecules (H2) at specific ?active sites...
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Andrey A. Kistanov
Defects are an integral part of the structure of various two-dimensional materials (2D), including 2D transition-metal dichalcogenides. These defects usually govern their electronic properties. In this work, simulations based on the density functional th...
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Yuting He, Jiantao Lin, Yuchuan Yang, Minghua Liu and Yifan Liu
Modified sludge biochar, recognized for its notable economic and environmental benefits, demonstrates potential as an effective catalyst for peroxydisulfate (PDS) activation. Nevertheless, the specific mechanisms underlying its catalytic performance requ...
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Dinara Akhmetsadyk, Arkady Ilyin, Nazim Guseinov and Gary Beall
SO2 (sulfur dioxide) is a toxic substance emitted into the environment due to burning sulfur-containing fossil fuels in cars, factories, power plants, and homes. This issue is of grave concern because of its negative effects on the environment and human ...
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Yiming Li, Joshua Mann and James Rosenzweig
Field electron emission, or electron tunneling through a potential energy (PE) barrier under the influence of a strong electrostatic (ES) or radio frequency (RF) field, is of broad interest to the accelerator physics community. For example, it is the sou...
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Quentin Marécat and Matthieu Saubanère
The performance of embedding methods is directly tied to the quality of the bath orbital construction. In this paper, we develop a versatile framework, enabling the investigation of the optimal construction of the orbitals of the bath. As of today, in st...
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Ivan Shtepliuk
This paper presents a theoretical study on the effects of selected defects (oxygen vacancies and substitutional FeZn atoms) on the structural and electronic properties of a 2D ZnO/graphene heterostructure. Spin-polarized Hubbard- and dispersion-corrected...
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Mingxiang Liu, Lei Zhang, Le Han, Ying Zhang, Chengjun Gu and Jianbo Huang
Perfluorohexanesulfonic acid (PFHxS) is considered a persistent and harmful substance to ecosystems and human health and should thus be necessarily removed. In this paper, the influence of working pressure, temperature, pH value, initial concentration, a...
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Yishu Cai, Fan Chen, Lingfang Yang, Lin Deng and Zhou Shi
Nanoplastics have gradually become a concern due to the wide use of plastics. Nanoplastics in aqueous phase can be exposed to users through water supply networks and cannot be efficiently removed by conventional water treatment processes. This work studi...
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Neeraj Tomar, Geeta Rani, Vijaypal Singh Dhaka, Praveen K. Surolia, Kalpit Gupta, Eugenio Vocaturo and Ester Zumpano
The exponentially growing energy requirements and, in turn, extensive depletion of non-restorable sources of energy are a major cause of concern. Restorable energy sources such as solar cells can be used as an alternative. However, their low efficiency i...
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