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8 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

The Significance of the 'Insignificant': Non-covalent Interactions in CO 2 Reduction Reactions with 3C-TM (TM=Sc-Zn) Single-Atom Catalysts

With energy shortages and excessive CO 2 emissions driving climate change, converting CO 2 into high-value-added products offers a promising solution for carbon recycling. We investigate CO 2 reduction reactions (CO2RR) catalyzed by 10 single-atom catalysts (SACs), incorporating weak non-covalent interactions, specifically lone pair-π and H-π interactions. The SACs, consisting of transition metals coordinated by three carbon atoms in a defective graphene substrate (3C-TM, TM=Sc-Zn), leverage these interactions to influence the energy fluctuations of intermediates and the limiting potentials of CO 2 RR, without altering the overall reaction pathway. Further, our findings show that SACs based on early transition metals (Sc, Ti, V, Cr) can serve as catalysts for C 1 products, including HCOOH, HCHO, CH 3 OH, and CH 4 , while those based on Fe and Co are suitable for CO formation. Driving force analysis helps bridge theoretical results with experimental observations and propose a modified approach for assessing hydrogen evolution reactions (HER) competition. SACs based on Ni and Cu exhibit moderate HER tolerance, while early transition metals excel in selective CO 2 reduction. We also identify a linear scaling relationship between the free energies of *COOH and *CO. This study offers valuable insights for future experimental studies and large-scale computational screenings.

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

Materials Data on ScZn by Materials Project

ScZn is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sc is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Sc–Zn bond lengths are 2.91 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent Sc atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScZn12 by Materials Project

ScZn12 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sc is bonded in a 12-coordinate geometry to twenty Zn atoms. There are a spread of Sc–Zn bond distances ranging from 3.11–3.38 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded to two equivalent Sc and ten Zn atoms to form a mixture of distorted face, edge, and corner-sharing ZnSc2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.57–2.71 Å. In the second Zn site, Zn is bonded in a distorted q6 geometry to two equivalent Sc and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.65–2.86 Å. In the third Zn site, Zn is bonded in a 10-coordinate geometry to one Sc and nine Zn atoms. The Zn–Zn bond length is 2.62 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScZn2 by Materials Project

ScZn2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sc is bonded in a 12-coordinate geometry to four equivalent Sc and twelve Zn atoms. There are one shorter (3.20 Å) and three longer (3.22 Å) Sc–Sc bond lengths. There are three shorter (3.03 Å) and nine longer (3.09 Å) Sc–Zn bond lengths. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to six equivalent Sc and six equivalent Zn atoms to form a mixture of face, edge, and corner-sharing ZnSc6Zn6 cuboctahedra. All Zn–Zn bond lengths are 2.64 Å. In the second Zn site, Zn is bonded to six equivalent Sc and six Zn atoms to form a mixture of face, edge, and corner-sharing ZnSc6Zn6 cuboctahedra. There are two shorter (2.57 Å) and two longer (2.71 Å) Zn–Zn bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc3Zn17 by Materials Project

Zn17Sc3 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Sc is bonded in a 3-coordinate geometry to sixteen Zn atoms. There are a spread of Sc–Zn bond distances ranging from 2.94–3.23 Å. There are six inequivalent Zn sites. In the first Zn site, Zn is bonded in a distorted q6 geometry to three equivalent Sc and six Zn atoms. There are three shorter (2.57 Å) and three longer (2.64 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded to two equivalent Sc and ten Zn atoms to form distorted ZnSc2Zn10 cuboctahedra that share corners with four equivalent ZnSc2Zn10 cuboctahedra, an edgeedge with one ZnSc2Zn10 cuboctahedra, and faces with six equivalent ZnSc3Zn9 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.49–2.94 Å. In the third Zn site, Zn is bonded in a 10-coordinate geometry to three equivalent Sc and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.66–2.71 Å. In the fourth Zn site, Zn is bonded in a 11-coordinate geometry to two equivalent Sc and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.64–2.84 Å. In the fifth Zn site, Zn is bonded to three equivalent Sc and nine Zn atoms to form ZnSc3Zn9 cuboctahedra that share an edgeedge with one ZnSc3Zn9 cuboctahedra and faces with nine ZnSc2Zn10 cuboctahedra. The Zn–Zn bond length is 2.65 Å. In the sixth Zn site, Zn is bonded in a distorted q6 geometry to three equivalent Sc and six Zn atoms. The Zn–Zn bond length is 2.49 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScZn3 by Materials Project

ScZn3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sc is bonded to twelve Zn atoms to form a mixture of face and corner-sharing ScZn12 cuboctahedra. There are six shorter (2.83 Å) and six longer (2.95 Å) Sc–Zn bond lengths. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to four equivalent Sc and eight Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.73–3.09 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to four equivalent Sc and eight equivalent Zn atoms. In the third Zn site, Zn is bonded in a 12-coordinate geometry to four equivalent Sc and eight equivalent Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScZn3 by Materials Project

ScZn3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a distorted body-centered cubic geometry to fourteen Zn atoms. There are eight shorter (2.77 Å) and six longer (3.19 Å) Sc–Zn bond lengths. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a distorted body-centered cubic geometry to four equivalent Sc and four equivalent Zn atoms. All Zn–Zn bond lengths are 2.77 Å. In the second Zn site, Zn is bonded in a 8-coordinate geometry to six equivalent Sc and eight equivalent Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScZn6 by Materials Project

ScZn6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Sc sites. In the first Sc site, Sc is bonded in a 11-coordinate geometry to seventeen Zn atoms. There are a spread of Sc–Zn bond distances ranging from 2.93–3.24 Å. In the second Sc site, Sc is bonded in a 3-coordinate geometry to sixteen Zn atoms. There are a spread of Sc–Zn bond distances ranging from 2.91–3.19 Å. In the third Sc site, Sc is bonded in a 2-coordinate geometry to sixteen Zn atoms. There are a spread of Sc–Zn bond distances ranging from 2.92–3.24 Å. There are seventeen inequivalent Zn sites. In the first Zn site, Zn is bonded in a 10-coordinate geometry to three Sc and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.59–2.76 Å. In the second Zn site, Zn is bonded in a 10-coordinate geometry to three Sc and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.64–2.73 Å. In the third Zn site, Zn is bonded in a distorted q6 geometry to three Sc and eight Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–2.69 Å. In the fourth Zn site, Zn is bonded in a 10-coordinate geometry to three Sc and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.64–2.76 Å. In the fifth Zn site, Zn is bonded in a 11-coordinate geometry to two equivalent Sc and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.63–2.95 Å. In the sixth Zn site, Zn is bonded to three Sc and nine Zn atoms to form a mixture of face and edge-sharing ZnSc3Zn9 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.50–2.84 Å. In the seventh Zn site, Zn is bonded to three Sc and nine Zn atoms to form a mixture of face and edge-sharing ZnSc3Zn9 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.51–2.83 Å. In the eighth Zn site, Zn is bonded in a 8-coordinate geometry to one Sc and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.37–2.56 Å. In the ninth Zn site, Zn is bonded to three Sc and nine Zn atoms to form a mixture of face and edge-sharing ZnSc3Zn9 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.51–2.66 Å. In the tenth Zn site, Zn is bonded in a 10-coordinate geometry to three Sc and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.52–2.61 Å. In the eleventh Zn site, Zn is bonded in a 11-coordinate geometry to two equivalent Sc and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.63–3.04 Å. In the twelfth Zn site, Zn is bonded to two equivalent Sc and ten Zn atoms to form distorted ZnSc2Zn10 cuboctahedra that share corners with two equivalent ZnSc2Zn10 cuboctahedra, an edgeedge with one ZnSc2Zn10 cuboctahedra, and faces with six ZnSc3Zn9 cuboctahedra. In the thirteenth Zn site, Zn is bonded in a distorted q6 geometry to three Sc and six Zn atoms. The Zn–Zn bond length is 2.58 Å. In the fourteenth Zn site, Zn is bonded in a 12-coordinate geometry to two equivalent Sc and ten Zn atoms. In the fifteenth Zn site, Zn is bonded in a 11-coordinate geometry to two equivalent Sc and nine Zn atoms. There are one shorter (2.67 Å) and two longer (2.99 Å) Zn–Zn bond lengths. In the sixteenth Zn site, Zn is bonded to two equivalent Sc and ten Zn atoms to form distorted ZnSc2Zn10 cuboctahedra that share corners with two equivalent ZnSc2Zn10 cuboctahedra, an edgeedge with one ZnSc2Zn10 cuboctahedra, and faces with six ZnSc3Zn9 cuboctahedra. All Zn–Zn bond lengths are 2.73 Å. In the seventeenth Zn site, Zn is bonded in a 10-coordinate geometry to three Sc and seven Zn atoms.

36 MATERIALS SCIENCE↗