Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “BH”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li(BH)5 by Materials Project

Li(BH)5 crystallizes in the hexagonal P6_422 space group. The structure is one-dimensional and consists of three Li(BH)5 ribbons oriented in the (0, 1, 0) direction. Li is bonded in a 6-coordinate geometry to six H atoms. There are a spread of Li–H bond distances ranging from 2.05–2.25 Å. There are three inequivalent B sites. In the first B site, B is bonded in a distorted single-bond geometry to one H atom. The B–H bond length is 1.21 Å. In the second B site, B is bonded in a distorted single-bond geometry to one H atom. The B–H bond length is 1.21 Å. In the third B site, B is bonded in a distorted single-bond geometry to one H atom. The B–H bond length is 1.20 Å. There are three inequivalent H sites. In the first H site, H is bonded in a distorted T-shaped geometry to two equivalent Li and one B atom. In the second H site, H is bonded in a water-like geometry to one Li and one B atom. In the third H site, H is bonded in a water-like geometry to one Li and one B atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li(BH)6 by Materials Project

Li(BH)6 crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of eight Li(BH)6 clusters. Li is bonded in a distorted octahedral geometry to six H atoms. There are three shorter (2.09 Å) and three longer (2.24 Å) Li–H bond lengths. There are two inequivalent B sites. In the first B site, B is bonded in a single-bond geometry to one H atom. The B–H bond length is 1.21 Å. In the second B site, B is bonded in a single-bond geometry to one H atom. The B–H bond length is 1.20 Å. There are two inequivalent H sites. In the first H site, H is bonded in a distorted water-like geometry to one Li and one B atom. In the second H site, H is bonded in a water-like geometry to one Li and one B atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(BH)12 by Materials Project

CaB12H12 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of twenty-four boranediylradical molecules and four Ca(BH)6 clusters. In each Ca(BH)6 cluster, Ca2+ is bonded in a 6-coordinate geometry to six H+0.83+ atoms. There are a spread of Ca–H bond distances ranging from 2.37–2.42 Å. There are three inequivalent B1- sites. In the first B1- site, B1- is bonded in a single-bond geometry to one H+0.83+ atom. The B–H bond length is 1.21 Å. In the second B1- site, B1- is bonded in a single-bond geometry to one H+0.83+ atom. The B–H bond length is 1.21 Å. In the third B1- site, B1- is bonded in a single-bond geometry to one H+0.83+ atom. The B–H bond length is 1.20 Å. There are three inequivalent H+0.83+ sites. In the first H+0.83+ site, H+0.83+ is bonded in a water-like geometry to one Ca2+ and one B1- atom. In the second H+0.83+ site, H+0.83+ is bonded in a distorted water-like geometry to one Ca2+ and one B1- atom. In the third H+0.83+ site, H+0.83+ is bonded in a distorted water-like geometry to one Ca2+ and one B1- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

B 2 H 6 splitting on catalytic surfaces and role of BH 3 towards hydrogen spillover

A fundamental understanding of the spillover mechanism is an open and challenging problem and plays an important role in catalysis. In particular, bond-exchange spillover mechanism is considered to be effective for reversible storage and release of hydrogen at near ambient conditions. For this, three critical steps are needed: finding the right support (acceptor), the right catalyst to split H 2 , and ensuring that once H 2 is split, the H atoms can migrate on the surface with the help of secondary catalysts and eventually hydrogenate the entire material. In this paper we address these challenges using density functional theory. Here we show that BH 3 , a secondary catalyst, can be produced by symmetrically splitting its stable precursor, B 2 H 6 , on doped metal-free surfaces such as graphene and h-BN as well as on MOF5. In addition, to reduce computational cost, we develop structural descriptor and predictive model equation to effectively screen potential BH 3 binding sites. Symmetrical splitting of B 2 H 6 on different types of materials can address the hydrogen spillover challenge, making efficient storage of hydrogen possible.

08 HYDROGEN↗
DOE OSTI2020

Materials Data on Tl(BH)6 by Materials Project

Tl(BH)6 crystallizes in the cubic Fm-3 space group. The structure is zero-dimensional and consists of forty-eight boranediylradical molecules and eight thallium molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K(BH)3 by Materials Project

K(BH)3 is Parent of FeAs superconductors-derived structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of twenty-four boranediylradical molecules and eight potassium molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs(BH)3 by Materials Project

Cs(BH)3 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs is bonded to twelve equivalent H atoms to form a mixture of corner and face-sharing CsH12 cuboctahedra. All Cs–H bond lengths are 3.44 Å. B is bonded in a distorted single-bond geometry to one H atom. The B–H bond length is 1.21 Å. H is bonded in a single-bond geometry to four equivalent Cs and one B atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb(BH)6 by Materials Project

Rb(BH)6 crystallizes in the cubic Fm-3 space group. The structure is three-dimensional. Rb is bonded in a distorted q6 geometry to twelve equivalent H atoms. All Rb–H bond lengths are 3.00 Å. B is bonded in a single-bond geometry to one H atom. The B–H bond length is 1.20 Å. H is bonded in a single-bond geometry to two equivalent Rb and one B atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs(BH)6 by Materials Project

Cs(BH)6 crystallizes in the cubic Fm-3 space group. The structure is three-dimensional. Cs is bonded in a distorted q6 geometry to twelve equivalent H atoms. All Cs–H bond lengths are 3.18 Å. B is bonded in a single-bond geometry to one H atom. The B–H bond length is 1.21 Å. H is bonded in a single-bond geometry to two equivalent Cs and one B atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K(BH)6 by Materials Project

K(BH)6 crystallizes in the cubic Fm-3 space group. The structure is three-dimensional. K is bonded in a distorted q6 geometry to twelve equivalent H atoms. All K–H bond lengths are 2.95 Å. B is bonded in a single-bond geometry to one H atom. The B–H bond length is 1.20 Å. H is bonded in a single-bond geometry to two equivalent K and one B atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsAg(BH)10 by Materials Project

CsAg(BH)10 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Cs1+ is bonded in a 5-coordinate geometry to thirteen H1+ atoms. There are a spread of Cs–H bond distances ranging from 3.22–3.41 Å. Ag1+ is bonded in a 6-coordinate geometry to six H1+ atoms. There are a spread of Ag–H bond distances ranging from 2.14–2.40 Å. There are seven inequivalent B+1.20- sites. In the first B+1.20- site, B+1.20- is bonded in a distorted single-bond geometry to one H1+ atom. The B–H bond length is 1.20 Å. In the second B+1.20- site, B+1.20- is bonded in a distorted single-bond geometry to one H1+ atom. The B–H bond length is 1.22 Å. In the third B+1.20- site, B+1.20- is bonded in a distorted single-bond geometry to one H1+ atom. The B–H bond length is 1.20 Å. In the fourth B+1.20- site, B+1.20- is bonded in a distorted single-bond geometry to one H1+ atom. The B–H bond length is 1.20 Å. In the fifth B+1.20- site, B+1.20- is bonded in a distorted single-bond geometry to one H1+ atom. The B–H bond length is 1.22 Å. In the sixth B+1.20- site, B+1.20- is bonded in a distorted single-bond geometry to one H1+ atom. The B–H bond length is 1.20 Å. In the seventh B+1.20- site, B+1.20- is bonded in a distorted single-bond geometry to one H1+ atom. The B–H bond length is 1.22 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one B+1.20- atom. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one Cs1+, one Ag1+, and one B+1.20- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Cs1+ and one B+1.20- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+, two equivalent Ag1+, and one B+1.20- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one B+1.20- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Cs1+ and one B+1.20- atom. In the seventh H1+ site, H1+ is bonded in a distorted single-bond geometry to one Cs1+, one Ag1+, and one B+1.20- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BH(PbO2)2 by Materials Project

BH(PbO2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.25 Å) and two longer (2.32 Å) Pb–O bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.28 Å) and two longer (2.34 Å) Pb–O bond lengths. H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.61 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one B3+, one Pb2+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one B3+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and one Pb2+ atom. In the fourth O2- site, O2- is bonded to four Pb2+ atoms to form edge-sharing OPb4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li(BH)3 by Materials Project

Li(BH)3 crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of twenty-four boranediylradical molecules and eight litio molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li(BH)6 by Materials Project

Li(BH)6 crystallizes in the cubic Fm-3 space group. The structure is zero-dimensional and consists of forty-eight boranediylradical molecules and eight lithium molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Synthesis of Cp* Terphenylamido U(III) Iodide Complexes with a Substitutable Iodide Position to Generate Terminal U(III)–(κ 3 -BH 4 ) Complexes

Reaction of Cp*UI 2 (THF) 3 (Cp* = pentamethylcyclopentadienide; THF = tetrahydrofuran) with Na R3 TerNH ( R3 Ter = 2,6(2,4,6-R 3 C 6 H 2 ) 2 C 6 H 3 ; R = Me, Et, iPr) gave the U(III) monoiodide complexes Cp*( R3 TerNH)UI (R = Me, 1-Me; R = Et, 2-Et; R = iPr, 3-iPr). These complexes contain a functionalizable iodide position which reacts favorably with NaBH4 to give the κ 3 -borohydride complexes Cp*( R3 TerNH)U(H 3 BH) (R = Me, 4-Me; R = Et, 5-Et; R = iPr, 6-iPr). All compounds were experimentally characterized by SC-XRD, 1 H and 11 B NMR spectroscopy as well as UV–vis–NIR and FTIR analyses. DFT calculations corroborate the experimental findings, confirming the 5f 3 U(III) configuration across the entire series and revealing an increased U 5f orbital contribution in the borohydride derivatives. All compounds exhibit small but non-negligible U(III)–(η 6 -arene) δ-back-bonding interactions arising from the unpaired 5f electrons. Calculated steric parameters show progressively greater shielding of the U(III) center with increasing bulk of the terphenyl substituents from Me to iPr.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2021

Interpolation data transfer between the models before and after a partial drawdown leach in BH

It has been recognized that as cavern operations become more frequent due to oil sales, field conditions may arise which require a faster turnaround time of analysis to address potential cavern impacts. This letter describes attempts to implement a strategy of transferring an intermediate solution of a Big Hill (BH) geomechanical model from a previous finite element mesh with a specified cavern geometry, to a new mesh with a new cavern geometry created by leaching from an oil sale operation.

02 PETROLEUM↗