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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Bi(CO2)3 by Materials Project

Bi(CO2)3 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.25 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.25 Å) C–O bond length. In the third C3+ site, C3+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.25 Å) C–O bond length. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.42–2.92 Å. In the second Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.43–2.90 Å. In the third Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.41–2.96 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one C3+ and one Bi3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one C3+ and one Bi3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one C3+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one C3+ and two equivalent Bi3+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one C3+ and two equivalent Bi3+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one C3+ and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi(CO3)3 by Materials Project

(Bi(CO2)3)2(O2)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four trioxidane molecules and one Bi(CO2)3 framework. In the Bi(CO2)3 framework, there are three inequivalent C sites. In the first C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the third C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. Bi is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Bi–O bond distances ranging from 2.33–2.69 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one C and one Bi atom. In the second O site, O is bonded in a distorted single-bond geometry to one C and one Bi atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one C and one Bi atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one C and one Bi atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one C and one Bi atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one C and two equivalent Bi atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoBiAsO5 by Materials Project

CoBiAsO5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one BiO5 square pyramid, corners with four equivalent AsO4 tetrahedra, an edgeedge with one CoO6 octahedra, and edges with three equivalent BiO5 square pyramids. There are a spread of Co–O bond distances ranging from 2.06–2.23 Å. Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share a cornercorner with one CoO6 octahedra, corners with three equivalent AsO4 tetrahedra, edges with three equivalent CoO6 octahedra, and an edgeedge with one BiO5 square pyramid. The corner-sharing octahedral tilt angles are 41°. There are a spread of Bi–O bond distances ranging from 2.15–2.42 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent CoO6 octahedra and corners with three equivalent BiO5 square pyramids. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Co2+ and one As5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Co2+, one Bi3+, and one As5+ atom. In the third O2- site, O2- is bonded to two equivalent Co2+ and two equivalent Bi3+ atoms to form distorted edge-sharing OCo2Bi2 tetrahedra. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Co2+, one Bi3+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Co2+, one Bi3+, and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoBi6P2(O7F)2 by Materials Project

CoBi6P2(O7F)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent PO3F tetrahedra. There are a spread of Co–O bond distances ranging from 1.93–2.52 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.97 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of Bi–O bond distances ranging from 2.24–3.06 Å. The Bi–F bond length is 3.00 Å. In the third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.85 Å. P5+ is bonded to three O2- and one F1- atom to form PO3F tetrahedra that share corners with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 19–54°. There is one shorter (1.52 Å) and two longer (1.53 Å) P–O bond length. The P–F bond length is 1.63 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Co2+ and two Bi3+ atoms. In the second O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Co2+, one Bi3+, and one P5+ atom. In the fifth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Co2+, two Bi3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the eighth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. F1- is bonded in a single-bond geometry to one Bi3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Precisely modulate interfacial Bi-O bridge bond in Co-TCPP/Bi 3 O 4 Br to trigger long-lasting charge separation for boosting CO 2 photoreduction

Insufficient charge separation and feeble CO 2 activation limit the CO 2 photoreduction efficiency. It is highly desirable to consciously construct organic–inorganic hybrid composites to simultaneously accelerate charge separation and provide favorable active sites. Herein, a defect-induced interfacial Bi-O bridge bond is constructed by grafting terminal O of cobalt porphyrin (Co-TCPP) with Bi 3 O4Br. Systematic investigations reveal that the Bi-O bridge bond as the charge migration bridge accelerates the extraction and transfer of electron from the external [Bi 3 O 4 ] layers to Co-TCPP, and the millisecond separation lifetime of electrons on Co-TCPP can be achieved. Co atoms as the active sites optimized the CO 2 adsorption and activation, thus promoting the formation of COOH*. As a result, the CO 2 photoreduction rate of 0.5% Co-TCPP/Bi 3 O4Br reaches 71.3 μmol g -1 h -1 in pure water, 2.53-fold of that on the pristine Bi 3 O4Br. This work provides atomistic insights and strategies for the construction of new organic–inorganic hybrid materials for artificial photosynthesis and CO 2 photoreduction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Interactive multiscale modeling to bridge atomic properties and electrochemical performance in Li-CO 2 battery design

Li-CO 2 batteries are promising energy storage systems due to their high theoretical energy density and CO 2 fixation capability, relying on reversible Li 2 CO 3 /C formation during discharge/charge cycles. Here, we present a multiscale modeling framework integrating Density Functional Theory (DFT), Ab-Initio Molecular Dynamics (AIMD), classical Molecular Dynamics (MD), and Finite Element Analysis (FEA) to investigate atomic and cell-level properties. The considered Li-CO 2 battery consists of a lithium metal anode, an ionic liquid electrolyte, and a carbon cloth cathode with Sb 0.67 Bi 1.33 Te 3 catalyst. DFT and AIMD determined the electrical conductivities of Sb 0.67 Bi 1.33 Te 3 and Li 2 CO 3 using the Kubo–Greenwood formalism and studied the CO 2 reduction mechanism on the cathode catalyst. MD simulations calculated the CO 2 diffusion coefficient, Li + transference number, ionic conductivity, and Li + solvation structure. The FEA model, parameterized with atomistic simulation data, reproduced the available experimental voltage–capacity profile at 1 mA/cm 2 and revealed spatio-temporal variations in Li 2 CO 3 /C deposition, porosity, and CO 2 concentration dependence on discharge rates in the cathode. Accordingly, Li 2 CO 3 can form large and thin film deposits, leading to dispersed and local porosity changes at 0.1 mA/cm 2 and 1 mA/cm 2 , respectively. The capacity decreases exponentially from 81,570 mAh/g at 0.1 mA/cm 2 to 6200 mAh/g at 1 mA/cm 2 , due to pore clogging from excessive discharge product deposition that limits CO 2 transport to the cathode interior. Therefore, the performance of Li-CO 2 batteries can be improved by enhancing CO 2 transport, regulating Li 2 CO 3 deposition, and optimizing cathode architecture.

Battery performance↗
DOE OSTI2026

Understanding Inlet Concentration Effects on the Electrocatalytic Conversion of CO 2 to Formic Acid in Gas-Fed Electrolyzers

The electrochemical CO 2 reduction reaction (CO2RR) to produce value-added products remains a developing technology for utilizing waste CO 2 streams. Most device-level CO2RR studies use pure CO 2 gas feeds; however, the effect of dilute CO 2 on the electrolyzer performance is an important consideration for large-scale electrolyzer operation, single-pass conversion, and real-world CO 2 source utilization. This work investigates the effect that the CO 2 concentration has on the performance of formic acid (HCOOH) producing tin oxide (SnO 2 ) and bismuth oxide (Bi 2 O 3 ) catalysts in an electrolyzer device setting. Surprisingly, SnO2 demonstrated an approximately 20% increase in HCOOH selectivity (Faradaic efficiency) when the CO 2 concentration decreased from 100 to 20%. In contrast, Bi 2 O 3 consistently demonstrated high selectivity toward HCOOH across the same CO 2 concentration range. The effects of the CO 2 concentration on selectivity were further investigated with half-cell experiments and in situ Raman spectroscopy, which revealed dynamic changes in the cathodic overpotential and chemical state of the catalyst that depended on the CO 2 concentration. Density functional theory calculations showed how changes in the surface oxidation state of Sn, varying from fully oxidized SnO 2 to metallic Sn(0), affect the thermodynamic barriers of the three main observed products: HCOOH, CO, and H 2 . Our results indicate that dilute CO 2 concentrations required larger cathodic overpotentials to sustain a fixed current density, which, in turn, pushed the Sn-based catalyst toward a more reduced surface that was favorable to HCOOH formation. On the other hand, the Bi-based catalyst remained in a metallic state at CO2RR-relevant potentials and demonstrated a consistent product selectivity regardless of CO 2 concentration. These findings highlight how varying the CO 2 inlet gas concentrations affects the chemical state of catalysts and the resulting performance metrics.

42 ENGINEERING↗
DOE OSTI2022

CO2 Hydrogenation to Hydrocarbons over Fe/BZY Catalysts

This manuscript reports a CO2 hydrogenation process in a catalytic laboratory-scale packed-bed reactor using an Fe/BZY15 (BaZr0.8Y0.15O3-d) catalyst to form hydrocarbons (e.g., CH4, C2+) at elevated pressure of 30 bar and temperatures in the range 270 = T = 375 degrees C. The effects of temperature, feed composition (i.e., CO2/H2 ratio, and residence time (i.e., Weight Hourly Space Velocity (WHSV) are studied to understand the relationship between CO2 conversion and carbon selectivity. Catalyst characterization elucidates the relationships between the catalyst structure, surface adsorbates, and reaction pathways. Thermodynamic analyses guide the experimental conditions and assist interpreting results. While the feed composition and temperature influence the product distribution, the results suggest that the higher-carbon (C2+) selectivity and yield depend strongly on residence time. The results suggest that the CO2 hydrogenation reaction pathway is similar to Fischer-Tropsch (FT) synthesis. The reaction begins with CO2 activation to form CO, followed by chain-growth reactions similar to the FT process. The CO2 activation depends on the redox activity of the catalyst. However, the carbon chain growth depends primarily on the residence time. as is the case for the FT synthesis, high residence time (on the orders of hours) is required to achieve high C2+ yield. For such high residence times, catalyst-fouling carbon deposition can be problematic. The coke-resistant BZY15 catalyst support contributes to the catalytic activity and enables a coke-free operation for more than 100 h time-on-stream.

bi-functional catalyst↗