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Understanding the Adsorption Mechanism of Xe and Kr in a Metal-Organic Framework from X-ray Structural Analysis and First-Principles Calculations.

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第一作者： Sanjit K,Ghose

第一单位： †National Synchrotron Light Source II, Brookhaven National Laboratory, Upton, New York 11973, United States.

作者： Sanjit K,Ghose ^[1] ; Yan,Li ^[2] ; Andrey,Yakovenko ^[3] ; Eric,Dooryhee ^[1] ; Lars,Ehm ^[4] ; Lynne E,Ecker ^[5] ; Ann-Christin,Dippel ^[6] ; Gregory J,Halder ^[3] ; Denis M,Strachan ^[7] ; Praveen K,Thallapally ^[8]

作者单位： †National Synchrotron Light Source II, Brookhaven National Laboratory, Upton, New York 11973, United States. ^[1] ‡Computational Science Center, Brookhaven National Laboratory, Upton, New York 11973, United States. ^[2] §X-ray Science Division, Advanced Photon Source, Argonne National Laboratory, Argonne, Illinois 60439, United States. ^[3] †National Synchrotron Light Source II, Brookhaven National Laboratory, Upton, New York 11973, United States.;∥Mineral Physics Institute, Stony Brook University, Stony Brook, New York 11794, United States. ^[4] ⊥Department of Nuclear Science and Technology, Brookhaven National Laboratory, Upton, New York 11973, United States. ^[5] #Deutsches Elektronen-Synchrotron DESY, D-22607, Hamburg, Germany. ^[6] ∇DM Strachan, LLC, Bend, Oregon 97707, United States. ^[7] ○Energy and Environment Directorate, Pacific Northwest National Laboratory, Richland, Washington 99352, United States. ^[8]

关键词 X-ray diffraction density functional calculations metal?organic frameworks noble gases van der Waals interactions

DOI 10.1021/acs.jpclett.5b00440

PMID 26263249

发布时间 2015-08-12

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