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Atomistic simulations of plasma catalytic processes

Frontiers of Chemical Science and Engineering 2018年第1期12卷 145-154页

作者： erik C. neyts Research Group PLASMANT Department of Chemistry University of Antwerp Universiteitsplein 1 2610 Wilrijk-Antwerp Belgium

There is currently a growing interest in the realisation and optimization of hybrid plasma/catalyst systems for a multitude of applications, ranging from nanotechnology to environmental chemistry. In spite of this interest, there is, however, a lack in fundamental understanding of the underlying processes in such systems. While a lot of experimental research is already being carded out to gain this understanding, only recently the first simulations have appeared in the literature. In this contribution, an overview is presented on atomic scale simulations of plasma catalytic processes as carried out in our group. In particular, this contribution focusses on plasma-assisted catalyzed carbon nanostructure growth, and plasma catalysis for greenhouse gas conversion. Attention is paid to what can routinely be done, and where challenges persist.

关键词： atomic scale simulation plasma-catalyst

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The role of ions in plasma catalytic carbon nanotube growth： A review

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Frontiers of Chemical Science and Engineering 2015年第2期9卷 154-162页

作者： erik C. neyts Research Group PLASMANT Department of Chemistry University of Antwerp Universiteitsplein 1 2610 Wilrijk-Antwerp Belgium

While it is well-known that the plasma- enhanced catalytic chemical vapor deposition （PECVD） of carbon nanotubes （CNTs） offers a number of advantages over thermal CVD, the influence of the various individual contributing factors is not well understood. Especially the role of ions is unclear, since ions in plasmas are generally associated with sputtering rather than with growing a material. Even so, various studies have demonstrated the beneficial effects of ion bombardment during the growth of CNTs. This review looks at the role of the ions in plasma- enhanced CNT growth as deduced from both experimental and simulation studies. Specific attention is paid to the beneficial effects of ion bombardment. Based on the available literature, it can be concluded that ions can be either beneficial or detrimental for carbon nanotube growth, depending on the exact conditions and the control over the growth process.

关键词： plasma-enhanced chemical vapor deposition(PECVD) carbon nanotube (CNT) ion bombardment,defect healing

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Special Issue on future directions in plasma nanoscience

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Frontiers of Chemical Science and Engineering 2019年第2期13卷 199-200页

作者： erik C.neyts Department of Chemistry University of Antwerp2610 AntwerpBelgium

Over the past 20 years,plasma nanoscience has become a mature and vibrant *** deals with both the fundamental science and applications of low-temperature plasmas,ion beams,lasers,and related approaches and how this relates to the fabrication,synthesis,modification,and integration in and of nanoscale materials,structures and functional *** complexity often encountered in research in this field intrinsically calls for both fundamental and applied research,both experimental and *** nanoscience,therefore,is a highly multidisciplinary field,bringing together researchers from physics,chemistry,medicine,engineering,biochemistry,informatics and more.

关键词： Special Issue future directions plasma nanoscience

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Molecular dynamics simulations of initial Pd and PdO nanocluster growth in a magnetron gas aggregation source

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Frontiers of Chemical Science and Engineering 2019年第2期13卷 324-329页

作者： Pascal Brault William Chamorro-Coral Sotheara Chuon Amael Caillard Jean-Marc Bauchire Stevè Baranton Christophe Coutanceau erik neyts GREMI UMR 7344 CNRS Universite d'Orleans45067 Orleans Cedex 2France IC2MP UMR 7285 CNRS Universite de Poitiers86073 Poitiers Cedex 9France Department of Chemistry University of Antwerp2610 AntwerpBelgium

Molecular dynamics simulations are carried out for describing growth of Pd and PdO nanoclusters using the ReaxFF force field. The resulting nanocluster structures are successfully compared to those of nanoclusters experimentally grown in a gas aggregation source. The PdO structure is quasi-crystalline as revealed by high resolution transmission microscope analysis for experimental PdO nanoclusters. The role of the nanocluster temperature in the molecular dynamics simulated growth is highlighted.

关键词： molecular dynamics cluster growth plasma sputtering nanocatalyst

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