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Alloy Effects Strengthen Adsorption of H2O on PtRun Clusters
LI Yong, LI Haisheng, LI Guanya, WANG Zhaowu, LI Guoling, ZUO Zhengwei, LI Liben
CHINESE JOURNAL OF COMPUTATIONAL PHYSICS    2017, 34 (2): 230-236.  
Abstract403)   HTML3)    PDF (5859KB)(1308)      
First-principles calculations are used to study alloy effects on configurations, stability and water adsorption of PtRun-1(n=2-14) and H2O-PtRun-1 (n=2-14) systems. It shows that substitution energy of a Pt atom to a Ru atom is low which manifests that Pt is easy to form alloy with Ru clusters. Compared with pure Run cluster, alloy effects enhance adsorption energy of H2O molecule on PtRun cluster, and H2O molecule is not easy to release in molecular form from PtRun cluster. Considering van de Waals force, adsorption energy of water on PtRu7 increased and dissociation barrier decreased, making it possible to split water on PtRu7. In conclusion, PtRun is suitable to be catalyst for spliting water and producing hydrogen.
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Improvement on Three-dimensional Gaussian and Savitzky-Golay Filters in Denoising of Monte Carlo Dose Distributions
YANG Zhu, LI Guoli, LIN Hui, TAO Lei, ZHOU Jinbin, CAO Ruifen, JING Jia, WU Aidong, WU Yican, HUANG Jiabing
CHINESE JOURNAL OF COMPUTATIONAL PHYSICS    2009, 26 (5): 725-730.  
Abstract315)      PDF (434KB)(1190)      
With three-dimensional(3D) filtering in Monte Carlo rough dose distributions with less particle history and short simulation time convergence is accelerated.We improve 3D Gaussian and Savitzky-Golay filters considering features of Monte Carlo dose distribution. Parallel and cascade mixture methods with 3D Gaussian and Savitzky-Golay filters are compared.A method simplifying mixture filter structure using equivalent convolution kernel is put forward.It shows that the improved Gaussian and Savitzky-Golay filters enhance denoising.The mixture filter reduces local errors of filtering results.Two types of mixture filters reduce noise in Monte Carlo dose distributions.Filtering of cascade mixture filter is slightly better than that of parallel mixture filter.
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