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Instruments / Technical Area	Publication Details	Published	Actions
B18-Core EXAFS	Exploring the influence of atomic level structure, porosity, and stability of bismuth(iii) coordination polymers on electrocatalytic CO2 reduction Sara Frank , Erik Svensson Grape , Espen Drath Bøjesen , Rasmus Larsen , Paolo Lamagni , Jacopo Catalano , A. Ken Inge , Nina Lock Journal Of Materials Chemistry A 28 DOI: 10.1039/D1TA06564E Diamond Proposal Number(s): [22410] Show Abstract ▼ Abstract: Bismuth-based coordination polymers (CPs) have recently attracted attention as catalyst precursors for the electrocatalytic CO2 reduction reaction (eCO2RR). We present a comparative study by investigating six bismuth-based compounds in-depth to elucidate the correlation between their structures and their catalytic CO2-to-formate conversion. Thereby, we identify structural indicators of the pristine CPs resulting in optimized catalytic performance, paving the way for future design of CP derived catalysts. The structural properties of the six pristine materials vary in terms of porosity (from non-porous to 495 m2 g−1), linker type (carboxylate- or phenolate-based), thermal- and chemical stability, and metal content. Herein, electrochemical studies are combined with comprehensive structural investigations using electron microscopy, powder X-ray diffraction, and X-ray absorption spectroscopy. Our study reveals that low chemical stability of the pristine CPs is crucial for the conversion of the precursors into active Bi2O2CO3 and of paramount importance for the eCO2RR activity, while the nature of the pristine material mostly influence the catalyst morphology and transport properties. Of the six investigated CPs, the best performing compounds selectively convert CO2 to formate with faradaic efficiencies in the range 80(3)–95(3)% and current densities of 5(1)–8(1) mA cm−2 at −0.97 VRHE.	Nov 2021
I11-High Resolution Powder Diffraction I19-Small Molecule Single Crystal Diffraction	An expandable hydrogen-bonded organic framework characterized by three-dimensional electron diffraction Peng Cui , Erik Svensson Grape , Peter R. Spackman , Yue Wu , Rob Clowes , Graeme M. Day , A. Ken Inge , Marc A. Little , Andrew I. Cooper Journal Of The American Chemical Society DOI: 10.1021/jacs.0c04885 Diamond Proposal Number(s): [21726, 23666] Open Access Show Abstract ▼ Abstract: A molecular crystal of a 2-D hydrogen-bonded organic framework (HOF) undergoes an unusual structural transformation after solvent removal from the crystal pores during activation. The conformationally flexible host molecule, ABTPA, adapts its molecular conformation during activation to initiate a framework expansion. The microcrystalline activated phase was characterized by three-dimensional electron diffraction (3D ED), which revealed that ABTPA uses out-of-plane anthracene units as adaptive structural anchors. These units change orientation to generate an expanded, lower density framework material in the activated structure. The porous HOF, ABTPA-2, has robust dynamic porosity (SABET = 1183 m2 g-1) and exhibits negative area thermal expansion. We use crystal structure prediction (CSP) to understand the underlying energetics behind the structural transformation and discuss the challenges facing CSP for such flexible molecules.	Jun 2020

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