IP Library › Granted Patent US 12,283,351
Granted Patent B2
US 12,283,351 · App. 16/698,909 · Granted Apr 22, 2025

Screening methods and related catalysts, materials, compositions, methods and systems

Inventors: William A Goddard, III (Pasadena, CA); Alessandro Fortunelli (Pisa, IT); Qi An (Reno, NV)
Assignees: CALIFORNIA INSTITUTE OF TECHNOLOGY; BOARD OF REGENTS OF THE NEVADA SYSTEM OF HIGHER EDUCATION ON BEHALF OF THE OF THE UNIVERSITY OF NEVADA, RENO
G16C20/10B01J23/745B01J23/80B01J23/86B01J23/89B01J35/19B01J35/391G06F30/20G16C20/30G16C20/64G16C60/00C01C1/0411
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Quick Facts
Patent No.
US 12,283,351
App. No.
16/698,909
Granted
Apr 22, 2025
Kind
B2
Abstract

Provided herein are screening methods to select catalysts having a desired set of target properties from a reference catalyst, and catalysts so obtained, as well as related catalysts material, composition, methods and systems.

Claims (36)

1. A multicomponent iron catalyst for synthesis of ammonia from N 2 and H 2 comprising a three-layer structure having a Formula (I)

[Fe 0 (1-x0) Q 0 x0 ][Fe 1 (1-x1) Q 1 x1 ] a [Fe 2 (1-x2) Q 2 x2 ] b   (I)

in which

Fe 0 , Fe 1 , and Fe 2 represent iron atom on a first layer, iron atom on a second layer, and iron atom on a third layer of an iron crystal or iron film, respectively;

Q 0 , Q 1 , and Q 2 represent at least one dopant atom on the first layer, at least one dopant atom on the second layer, and at least one dopant atom on the third layer of the iron crystal or iron film, respectively,

x0, x1, and x2 represent an atom percentage of the at least one dopant on the first layer, an atom percentage of the at least one dopant on the second layer, and an atom percentage of the at least one dopant on the third layer of an Iron crystal or iron film, respectively, and

(1−x0), (1−x1), and (1−x2) represent an atom percentage of the iron atom on the first layer, an atom percentage of the iron atom on the second layer, and an atom percentage concentration of the iron atom on the third layer of an iron crystal or iron film, respectively; and

a, and b respectively represent a ratio of total atoms on second layer, and a ratio of total atoms on third layer relative to a number of total atoms on first layer of an iron crystal or iron film, respectively

and wherein

Q 0 is selected from the group consisting of Cu, Zn, Rh, Pd, Ag, Cd, Au, or any combination thereof, wherein each dopant on the top layer is present in a corresponding atom percentage q 0 Cu , q 0 Zn , q 0 Rh , q 0 Pd , q 0 Ag , q 0 Cd , and q 0 Au,;

Q 1 is selected from the group consisting of Cr, Co, Ni, Si, or any combination thereof, wherein each dopant on the second layer is present in a corresponding atom percentage q 1 Cr, q 1 Co , q 1 Ni and q 1 Si ,;

Q 2 is selected from the group consisting of Ga or any combination thereof, wherein each dopant on the third layer is present in a corresponding atom percentage q 2 Ir , and q 2 Ga ;

wherein x0 is the summation of q 0 Cu , q 0 Zn , q 0 Rh , q 0 Pd , q 0 Cd and q 0 Au ,;

x 1 is the summation of q 1 Cr , q 1 Co , q 1 Ni and q 1 Si ,; and

x2 is the summation of q 2 Ir , and q 2 Ga ; and

and wherein

x0, x1, and x2 each range independently from 0.2 to 0.4, with the proviso that x0+x1+x2 ranges from 0.2 to 1.2; and

a and b independently range from 0.5 to 2.

2. The multicomponent iron catalyst of claim 1 , wherein each of the first layer, the second layer, and the third layer are an iron film or crystal.

3. The multicomponent iron catalyst of claim 2 , wherein the iron crystal has a body-centered-cubic crystal lattice.

4. The multicomponent iron catalyst of claim 1 , wherein each of the first layer, the second layer, and the third layer are on Fe(111) face, Fe(211) face, Fe(110) face, Fe(100) face.

5. The multicomponent iron catalyst of claim 1 , wherein Q 0 is Zn, and Q 1 is selected from the group consisting of Ni, Co, and Si, or any combination thereof, wherein q 0 Zn , q 1 Ni , q 1 Co , and q 1 Si each ranges from 0 to 0.4 and wherein sum of q 0 Zn , q 1 Ni , q 1 Co , and q 1 Si ranges from 0.2 to 0.4.

6. The multicomponent iron catalyst of claim 1 , wherein Q 0 is Zn, and Q 1 is Ni, wherein q 0 Zn is equal or larger than q 1 Ni , wherein q 0 Zn , and q 1 Ni each ranges from 0 to 0.4 and wherein sum of q 0 Zn and q 1 Ni ranges from 0.2 to 0.4 .

7. The multicomponent iron catalyst of claim 1 , wherein the third layer of the iron crystal or iron film is deposited on a substrate comprising a base layer consisting of three layers of iron atoms.

8. A multicomponent iron catalyst material comprising a multicomponent iron catalyst for synthesis of ammonia from N 2 and H 2 according to claim 1 wherein the third layer of the iron crystal or iron film is deposited on a substrate comprising a base layer consisting of three layers of iron atoms, and wherein the substrate is anchored on a solid support for a catalysis process.

9. The multicomponent catalyst of claim 1 , wherein Q 0 is selected from Zn, Pd, Rh and Cu.

10. The multicomponent catalyst of claim 1 , wherein Q 0 is Zn.

11. The multicomponent catalyst of claim 10 , wherein q 0 Zn ranges from 0.2 to 0.4.

12. The multicomponent catalyst of claim 1 , wherein Q 1 is Si.

13. The multicomponent catalyst of claim 12 , wherein, q 1 Si is greater than 0.2 and less than or equal to 0.4.

14. The multicomponent catalyst of claim 12 , wherein q 1 Si is greater than 0.2 and less than or equal to 0.3.

15. The multicomponent catalyst of claim 12 , wherein q 1 Si is greater than 0.22 and less than or equal to 0.28.

16. The multicomponent catalyst of claim 12 , wherein q 1 Si is greater than 0.24 and less than or equal to 0.26.

17. The multicomponent catalyst of claim 1 , wherein Q 2 is Ga.

18. The multicomponent catalyst of claim 1 , wherein Qo is Zn, Q 1 is Si, and Q 2 is Ga.

19. A method for synthesis of ammonia from N 2 and H 2 , the method comprising contacting N 2 and H 2 with the multicomponent iron catalyst according to claim 1 and/or a multicomponent iron catalyst material comprising the multicomponent iron catalyst according to claim 8 under a temperature 150 to 450° C. to produce ammonia.

Assignments (3)
CONFIRMATORY LICENSE Recorded Sep 8, 2020
From: CALIFORNIA INSTITUTE OF TECHNOLOGY
To: UNITED STATES DEPARTMENT OF ENERGY
Reel/Frame 053715/0192 →
ASSIGNMENT OF ASSIGNOR'S INTEREST Recorded Dec 18, 2019
From: AN, QI
To: BOARD OF REGENTS OF THE NEVADA SYSTEM OF HIGHER EDUCATION ON BEHALF OF THE UNIVERSITY OF NEVADA, RENO
Reel/Frame 051326/0174 →
ASSIGNMENT OF ASSIGNOR'S INTEREST Recorded Dec 18, 2019
From: GODDARD, WILLIAM A., III; FORTUNELLI, ALESSANDRO
To: CALIFORNIA INSTITUTE OF TECHNOLOGY
Reel/Frame 051326/0181 →
Continuity (2)
Provisional Application 62771988 · Nov 27, 2018
Related Publication 20200168300A1 · May 28, 2020
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