Descriptor-Driven Computational Design of Bifunctional Double-Atom Hydrogen Evolution and Oxidation Reaction Electrocatalysts for Rechargeable Hydrogen Gas Batteries
Rechargeable hydrogen gas batteries (RHGBs) have been attracting much attention as promising all-climate large-scale energy storage devices, which calls for low-cost and high-activity hydrogen evolution/oxidation reaction (HER/HOR) bifunctional electrocatalysts to replace the costly platinum-based catalysts. Based on density functional theory (DFT) computations, herein we report an effective descriptor-driven design principle to govern the HER/HOR electrocatalytic activity of double-atom catalysts (DACs) for RHGBs. We systematically investigate the d-band center variation of DACs and their correlations with HER/HOR free energies. We construct activity maps with the d-band center of DACs as a descriptor, which demonstrate that high HER/HOR electrocatalytic activity can be achieved with an appropriate d-band center of DACs. This work not only broadens the applicability of d-band center theory to the prediction of bifunctional HER/HOR electrocatalysts but also paves the way to fast screening and design of efficient and low-cost DACs to promote practical applications of RHGBs.
| Medienart: |
E-Artikel |
|---|
| Erscheinungsjahr: |
2022 |
|---|---|
| Erschienen: |
2022 |
| Enthalten in: |
Zur Gesamtaufnahme - volume:22 |
|---|---|
| Enthalten in: |
Nano letters - 22(2022), 19 vom: 12. Okt., Seite 7860-7866 |
| Sprache: |
Englisch |
|---|
| Beteiligte Personen: |
Liu, Zaichun [VerfasserIn] |
|---|
| Links: |
|---|
| Themen: |
D-band center theory |
|---|
| Anmerkungen: |
Date Revised 12.10.2022 published: Print-Electronic Citation Status PubMed-not-MEDLINE |
|---|
| doi: |
10.1021/acs.nanolett.2c02569 |
|---|
| funding: |
|
|---|---|
| Förderinstitution / Projekttitel: |
|
| PPN (Katalog-ID): |
NLM346823730 |
|---|
| LEADER | 01000naa a22002652 4500 | ||
|---|---|---|---|
| 001 | NLM346823730 | ||
| 003 | DE-627 | ||
| 005 | 20231226032354.0 | ||
| 007 | cr uuu---uuuuu | ||
| 008 | 231226s2022 xx |||||o 00| ||eng c | ||
| 024 | 7 | |a 10.1021/acs.nanolett.2c02569 |2 doi | |
| 028 | 5 | 2 | |a pubmed24n1156.xml |
| 035 | |a (DE-627)NLM346823730 | ||
| 035 | |a (NLM)36166748 | ||
| 040 | |a DE-627 |b ger |c DE-627 |e rakwb | ||
| 041 | |a eng | ||
| 100 | 1 | |a Liu, Zaichun |e verfasserin |4 aut | |
| 245 | 1 | 0 | |a Descriptor-Driven Computational Design of Bifunctional Double-Atom Hydrogen Evolution and Oxidation Reaction Electrocatalysts for Rechargeable Hydrogen Gas Batteries |
| 264 | 1 | |c 2022 | |
| 336 | |a Text |b txt |2 rdacontent | ||
| 337 | |a ƒaComputermedien |b c |2 rdamedia | ||
| 338 | |a ƒa Online-Ressource |b cr |2 rdacarrier | ||
| 500 | |a Date Revised 12.10.2022 | ||
| 500 | |a published: Print-Electronic | ||
| 500 | |a Citation Status PubMed-not-MEDLINE | ||
| 520 | |a Rechargeable hydrogen gas batteries (RHGBs) have been attracting much attention as promising all-climate large-scale energy storage devices, which calls for low-cost and high-activity hydrogen evolution/oxidation reaction (HER/HOR) bifunctional electrocatalysts to replace the costly platinum-based catalysts. Based on density functional theory (DFT) computations, herein we report an effective descriptor-driven design principle to govern the HER/HOR electrocatalytic activity of double-atom catalysts (DACs) for RHGBs. We systematically investigate the d-band center variation of DACs and their correlations with HER/HOR free energies. We construct activity maps with the d-band center of DACs as a descriptor, which demonstrate that high HER/HOR electrocatalytic activity can be achieved with an appropriate d-band center of DACs. This work not only broadens the applicability of d-band center theory to the prediction of bifunctional HER/HOR electrocatalysts but also paves the way to fast screening and design of efficient and low-cost DACs to promote practical applications of RHGBs | ||
| 650 | 4 | |a Journal Article | |
| 650 | 4 | |a HER/HOR electrochemistry | |
| 650 | 4 | |a d-band center theory | |
| 650 | 4 | |a double-atom catalysts | |
| 650 | 4 | |a large-scale energy storage | |
| 650 | 4 | |a rechargeable hydrogen gas batteries | |
| 700 | 1 | |a Yang, Jinlong |e verfasserin |4 aut | |
| 700 | 1 | |a Wang, Faxing |e verfasserin |4 aut | |
| 700 | 1 | |a Yuan, Yuan |e verfasserin |4 aut | |
| 700 | 1 | |a Jiang, Taoli |e verfasserin |4 aut | |
| 700 | 1 | |a Zhu, Zhengxin |e verfasserin |4 aut | |
| 700 | 1 | |a Li, Ke |e verfasserin |4 aut | |
| 700 | 1 | |a Liu, Shuang |e verfasserin |4 aut | |
| 700 | 1 | |a Zhang, Kai |e verfasserin |4 aut | |
| 700 | 1 | |a Wang, Weiping |e verfasserin |4 aut | |
| 700 | 1 | |a Chuai, Mingyan |e verfasserin |4 aut | |
| 700 | 1 | |a Sun, Jifei |e verfasserin |4 aut | |
| 700 | 1 | |a Wu, Yuping |e verfasserin |4 aut | |
| 700 | 1 | |a Chen, Wei |e verfasserin |4 aut | |
| 773 | 0 | 8 | |i Enthalten in |t Nano letters |d 2001 |g 22(2022), 19 vom: 12. Okt., Seite 7860-7866 |w (DE-627)NLM154096849 |x 1530-6992 |7 nnns |
| 773 | 1 | 8 | |g volume:22 |g year:2022 |g number:19 |g day:12 |g month:10 |g pages:7860-7866 |
| 856 | 4 | 0 | |u http://dx.doi.org/10.1021/acs.nanolett.2c02569 |3 Volltext |
| 912 | |a GBV_USEFLAG_A | ||
| 912 | |a GBV_NLM | ||
| 951 | |a AR | ||
| 952 | |d 22 |j 2022 |e 19 |b 12 |c 10 |h 7860-7866 | ||