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Instruments / Technical Area	Publication Details	Published
I11-High Resolution Powder Diffraction	The mechanism of Mg 2+ conduction in ammine magnesium borohydride promoted by a neutral molecule Yigang Yan , Wilke Dononelli , Mathias Jorgensen , Jakob B. Grinderslev , Young-Su Lee , Young Whan Cho , Radovan Cerny , Bjørk Hammer , Torben R. Jensen Physical Chemistry Chemical Physics 66 DOI: 10.1039/D0CP00158A Show Abstract ▼ Abstract: Light weight and cheap electrolytes with fast multi-valent ion conductivity can pave the way for future high-energy density solid-state batteries, beyond the lithium-ion battery. Here we present the mechanism of Mg-ion conductivity of monoammine magnesium borohydride, Mg(BH4)2·NH3. Density functional theory calculations (DFT) reveal that the neutral molecule (NH3) in Mg(BH4)2·NH3 is exchanged between the lattice and interstitial Mg2+ facilitated by a highly flexible structure, mainly owing to a network of di-hydrogen bonds, N–Hδ+⋯−δH–B and the versatile coordination of the BH4− ligand. DFT shows that di-hydrogen bonds in inorganic matter and hydrogen bonds in bio-materials have similar bond strengths and bond lengths. As a result of the high structural flexibiliy, the Mg-ion conductivity is dramatically improved at moderate temperature, e.g. σ(Mg2+) = 3.3 × 10−4 S cm−1 at T = 80 °C for Mg(BH4)2·NH3, which is approximately 8 orders of magnitude higher than that of Mg(BH4)2. Our results may inspire a new approach for the design and discovery of unprecedented multivalent ion conductors.	Mar 2020
I09-Surface and Interface Structural Analysis	Chemically-resolved determination of hydrogenated graphene-substrate interaction Anders L. Jørgensen , David A. Duncan , Claus F. P. Kastorp , Line Kyhl , Zeyuan Tang , Albert Bruix , Mie Andersen , Bjork Hammer , Tien-Lin Lee , Liv Hornekaer , Richard Balog Physical Chemistry Chemical Physics DOI: 10.1039/C9CP02059D Diamond Proposal Number(s): [16243] Show Abstract ▼ Abstract: Functionalization of graphene on Ir(111) is a promising route to modify graphene by chemical means in a controlled fashion at the nanoscale. Yet, the nature of such functionalized sp3 nanodots remains unknown. Density functional theory (DFT) calculations alone cannot differentiate between two plausible structures, namely true graphane and substrate stabilized graphane-like nanodots. These two structures, however, interact dramatically differently with the underlying substrate. Discriminating which type of nanodots forms on the surface is thus of paramount importance for the applications of such prepared nanostructures. By comparing X-ray standing wave measurements against theoretical model structures obtained by DFT calculations we are able to exclude the formation of true graphane nanodots and clearly show the formation graphane-like nanodots.	Jun 2019
I07-Surface & interface diffraction	Structure of the SnO2(110)−(4×1) surface Lindsay R. Merte , Mathias S. Jorgensen , Katariina Pussi , Johan Gustafson , Mikhail Shipilin , Andreas Schaefer , Chu Zhang , Jonathan Rawle , Chris Nicklin , Geoff Thornton , Robert Lindsay , Bjørk Hammer , Edvin Lundgren Physical Review Letters 119 DOI: 10.1103/PhysRevLett.119.096102 Diamond Proposal Number(s): [13049] Show Abstract ▼ Abstract: Using surface x-ray diffraction (SXRD), quantitative low-energy electron diffraction (LEED), and density-functional theory (DFT) calculations, we have determined the structure of the (4×1) reconstruction formed by sputtering and annealing of the SnO2(110) surface. We find that the reconstruction consists of an ordered arrangement of Sn3O3 clusters bound atop the bulk-terminated SnO2(110) surface. The model was found by application of a DFT-based evolutionary algorithm with surface compositions based on SXRD, and shows excellent agreement with LEED and with previously published scanning tunneling microscopy measurements. The model proposed previously consisting of in-plane oxygen vacancies is thus shown to be incorrect, and our result suggests instead that Sn(II) species in interstitial positions are the more relevant features of reduced SnO2(110) surfaces.	Aug 2017

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