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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ca(ClO)2 by Materials Project

Ca(ClO)2 crystallizes in the orthorhombic Ccce space group. The structure is one-dimensional and consists of four Ca(ClO)2 ribbons oriented in the (1, 0, 0) direction. Ca is bonded in a 4-coordinate geometry to four equivalent O atoms. There are two shorter (2.34 Å) and two longer (2.38 Å) Ca–O bond lengths. O is bonded in a 3-coordinate geometry to two equivalent Ca and one Cl atom. The O–Cl bond length is 1.71 Å. Cl is bonded in a single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Cu(ClO)2 by Materials Project

Ca2CuO2Cl2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca2+ is bonded in a 9-coordinate geometry to four equivalent O2- and five equivalent Cl1- atoms. All Ca–O bond lengths are 2.51 Å. There are four shorter (3.00 Å) and one longer (3.27 Å) Ca–Cl bond lengths. Cu2+ is bonded in a distorted square co-planar geometry to four equivalent O2- and two equivalent Cl1- atoms. All Cu–O bond lengths are 1.94 Å. Both Cu–Cl bond lengths are 2.79 Å. O2- is bonded to four equivalent Ca2+ and two equivalent Cu2+ atoms to form a mixture of corner, edge, and face-sharing OCa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. Cl1- is bonded in a 6-coordinate geometry to five equivalent Ca2+ and one Cu2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaH4(ClO)2 by Materials Project

CaH4(OCl)2 crystallizes in the orthorhombic Pbcn space group. The structure is two-dimensional and consists of two CaH4(OCl)2 sheets oriented in the (0, 0, 1) direction. Ca2+ is bonded to two equivalent O2- and four equivalent Cl1- atoms to form corner-sharing CaCl4O2 octahedra. The corner-sharing octahedral tilt angles are 61°. Both Ca–O bond lengths are 2.34 Å. All Ca–Cl bond lengths are 2.79 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two H1+ atoms. Cl1- is bonded in a bent 120 degrees geometry to two equivalent Ca2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaCd2(ClO)6 by Materials Project

CaCd2(O2Cl3)2O2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules and one CaCd2(O2Cl3)2 framework. In the CaCd2(O2Cl3)2 framework, Ca is bonded in a 7-coordinate geometry to four O and three Cl atoms. There are a spread of Ca–O bond distances ranging from 2.61–2.77 Å. There are a spread of Ca–Cl bond distances ranging from 2.57–2.71 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to six Cl atoms to form edge-sharing CdCl6 octahedra. There are a spread of Cd–Cl bond distances ranging from 2.54–2.97 Å. In the second Cd site, Cd is bonded to six Cl atoms to form edge-sharing CdCl6 octahedra. There are a spread of Cd–Cl bond distances ranging from 2.59–2.85 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted L-shaped geometry to one Ca and one O atom. The O–O bond length is 1.25 Å. In the second O site, O is bonded in an L-shaped geometry to one Ca and one O atom. The O–O bond length is 1.25 Å. In the third O site, O is bonded in a distorted L-shaped geometry to one Ca and one O atom. In the fourth O site, O is bonded in a 1-coordinate geometry to one Ca and one O atom. There are six inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted bent 120 degrees geometry to one Ca and one Cd atom. In the second Cl site, Cl is bonded in a distorted bent 150 degrees geometry to one Ca and one Cd atom. In the third Cl site, Cl is bonded in a distorted T-shaped geometry to three Cd atoms. In the fourth Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to three Cd atoms. In the fifth Cl site, Cl is bonded in a water-like geometry to two Cd atoms. In the sixth Cl site, Cl is bonded in a distorted trigonal planar geometry to one Ca and two Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Structural Tuning of Self‐Conductive Polymer as Gas Diffusion Layer for Electrocatalytic Reactions at High Current

Electrocatalytic conversions offer a promising route for sustainable chemical production using renewable energy. Gas diffusion layers (GDLs) enable selective product formation at high current densities but suffer from electrolyte flooding, and polytetrafluoroethylene (PTFE)-based GDLs typically require metal conductive layers, which constrain catalyst development. A recently developed GDL configuration, electropolymerized poly(3,4-ethylenedioxythiophene) (PEDOT)-coated PTFE, demonstrates notable flooding resistance, but suffers from gas diffusion limitations at elevated currents due to limited gas diffusion through the PEDOT layer. Here, different dopants in PEDOT are exploited to modify the physical properties and enhance gas transport. ClO 4 − -doped PEDOT exhibits superior performance due to optimized physical structure, leading to increased gas permeance and faradaic efficiency (FE) for CO production during electrocatalytic CO 2 reduction. Further optimization of coverage and thickness achieved by adjusting charge density led to an optimal configuration at 33 mC cm −2 . This GDL supports various metal electrocatalysts and demonstrates FE CO of > 90% for over 150 h at −200 mA cm −2 using a commercial silver electrocatalyst. This work highlights the importance of GDL engineering in enhancing performance and durability for long-term electrocatalytic processes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Materials Data on CaMg2H24(ClO2)6 by Materials Project

(Mg(HCl)2)2Ca(ClO)2(H2)8(H2O2)2(O2)3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one calciumhypochlorite molecule, eight hydrogen molecules, two trioxidane molecules, four water molecules, and one Mg(HCl)2 cluster. In the Mg(HCl)2 cluster, Mg2+ is bonded in a 5-coordinate geometry to two H1+ and three Cl1- atoms. There are one shorter (2.01 Å) and one longer (2.28 Å) Mg–H bond lengths. There are a spread of Mg–Cl bond distances ranging from 2.27–2.41 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Mg2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Mg2+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Mg2+ atom. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Mg2+ atoms.

36 MATERIALS SCIENCE↗