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6 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ZrCu(O2F3)2 by Materials Project

ZrCu(O2F3)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two ZrCu(O2F3)2 ribbons oriented in the (1, 0, 1) direction. Zr is bonded to six F atoms to form ZrF6 octahedra that share corners with two equivalent CuO4F2 octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Zr–F bond distances ranging from 2.02–2.08 Å. Cu is bonded to four O and two equivalent F atoms to form CuO4F2 octahedra that share corners with two equivalent ZrF6 octahedra. The corner-sharing octahedral tilt angles are 17°. All Cu–O bond lengths are 1.80 Å. Both Cu–F bond lengths are 2.36 Å. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cu atom. In the second O site, O is bonded in a single-bond geometry to one Cu atom. There are three inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Zr atom. In the second F site, F is bonded in a single-bond geometry to one Zr atom. In the third F site, F is bonded in a distorted linear geometry to one Zr and one Cu atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrCu(PO6)2 by Materials Project

ZrCu(PO6)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.08–2.11 Å. Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with two equivalent PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.82–2.18 Å. P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with three equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 16–52°. There is three shorter (1.54 Å) and one longer (1.57 Å) P–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the second O site, O is bonded in a single-bond geometry to one Cu atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Cu and one P atom. In the fourth O site, O is bonded in a linear geometry to one Zr and one P atom. In the fifth O site, O is bonded in a single-bond geometry to one Cu atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrCu by Materials Project

CuZr is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Zr is bonded in a body-centered cubic geometry to eight equivalent Cu atoms. All Zr–Cu bond lengths are 2.83 Å. Cu is bonded in a body-centered cubic geometry to eight equivalent Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrCu by Materials Project

CuZr is delta Molybdenum Boride-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Zr is bonded in a 7-coordinate geometry to seven equivalent Cu atoms. There are a spread of Zr–Cu bond distances ranging from 2.76–2.95 Å. Cu is bonded in a 9-coordinate geometry to seven equivalent Zr and two equivalent Cu atoms. Both Cu–Cu bond lengths are 2.53 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrCu by Materials Project

CuZr crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 7-coordinate geometry to seven Cu atoms. There are a spread of Zr–Cu bond distances ranging from 2.68–2.99 Å. In the second Zr site, Zr is bonded in a 7-coordinate geometry to seven Cu atoms. There are a spread of Zr–Cu bond distances ranging from 2.71–2.88 Å. In the third Zr site, Zr is bonded in a 7-coordinate geometry to seven Cu atoms. There are a spread of Zr–Cu bond distances ranging from 2.76–2.91 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 10-coordinate geometry to seven Zr and three Cu atoms. There are one shorter (2.62 Å) and two longer (2.66 Å) Cu–Cu bond lengths. In the second Cu site, Cu is bonded in a 10-coordinate geometry to seven Zr and three Cu atoms. Both Cu–Cu bond lengths are 2.58 Å. In the third Cu site, Cu is bonded in a 9-coordinate geometry to seven Zr and two Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Enhancing Dihydrogen Interaction of a Zirconium Metal–Organic Framework by Metal Doping

Advancing efficient hydrogen storage technologies is essential for enabling a sustainable energy future, especially in onboard applications. While hydrogen offers high gravimetric energy density and zero-emission combustion, its low volumetric energy density presents significant storage challenges. Metal-organic frameworks (MOFs), well known for their tunable porosity and high surface areas, have emerged as promising candidates for adsorption-based hydrogen storage. This study investigated a chemically robust zirconium-based MOF, MOF-808, as a representative platform for hydrogen storage enhancement through metal ion doping. Various divalent metal ions were introduced into MOF-808 via one-pot synthesis or post-synthetic modification (PSM) to evaluate their effects on metal doping efficiency, framework stability, and hydrogen adsorption performance. Our findings demonstrate that metal doping enhanced the hydrogen binding affinity of MOF-808 while preserving its structural integrity and excellent stability. A Mg-doped MOF, MOF-808@Mg 2:1, showed a 59% increase in hydrogen uptake, and a Cu-doped MOF, MOF-808-ZrCu, exhibited a 33% increase in isosteric heat of adsorption for H 2 compared to the pristine MOF-808 activated at the same temperature. This work highlights the potential of metal-functionalized stable MOFs for practical hydrogen storage applications. Furthermore, these materials are also being studied for their potential to enhance CO 2 adsorption.

Adsorption↗