Hydrogen Bond-Driven Self-Assembly between Single-Layer MoS2 and Alkyldiamine Molecules | Sciact - CRIS-система Института катализа

Hydrogen Bond-Driven Self-Assembly between Single-Layer MoS2 and Alkyldiamine Molecules Научная публикация

Журнал

Crystal Growth and Design
ISSN: 1528-7483 , E-ISSN: 1528-7505

Вых. Данные

Год: 2018, Том: 18, Номер: 9, Страницы: 5116-5123 Страниц : 8 DOI: 10.1021/acs.cgd.8b00551

Ключевые слова

TOTAL-ENERGY CALCULATIONS; LITHIUM-ION BATTERIES; AUGMENTED-WAVE METHOD; MOLYBDENUM-DISULFIDE; PHASE-TRANSITION; EVOLUTION REACTION; 1T-MOS2 SHEETS; BASIS-SET; 1T PHASE; STABILIZATION

Авторы

Ushakov Ivan E. ¹ , Goloveshkin Alexander S. ¹ , Lenenko Natalia D. ¹ , Ezernitskaya Mariam G. ¹ , Korlyukov Alexander A. ¹ , Zaikovskii Vladimir I. ^2,3 , Golub Alexandre S. ¹

Организации

1	A.N. Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences, Vavilova Street 28, 119991 Moscow, Russia
2	Boreskov Institute of Catalysis, Siberian Branch of Russian Academy of Sciences, Lavrentieva Avenue 5, 630090 Novosibirsk, Russia
3	Novosibirsk State University, Pirogova Street 2, 630090 Novosibirsk, Russia

Информация о финансировании (1)

Российский фонд фундаментальных исследований

16-29-06184

We report the synthesis, structure determination, and quantum-chemical analysis of a new family of layered nanocrystals (NCs) obtained by a liquid-phase assembly reaction of exfoliated, negatively charged MoS2 sheets with alkyldiammonium ions. A combined PXRD, TEM, FTIR and DFT study allowed us to determine the atomic structure of these turbostratically disordered NCs and to reveal the topology of cation-MoS2 binding interactions. The diamine molecules sandwiched between the sulfur layers of the adjacent 1T-MoS2 sheets were found to interlink these sheets through the hydrogen bonding interaction network. Quantification of these interactions on the basis of the analysis of calculated electron density distribution showed that the strong NH···S bonds contribute 40–80% of the total cation-MoS2 hydrogen bonding interaction energy (33–38 kcal/mol), being accompanied by the contribution of the weaker, but more numerous CH···S bonds. The short-range ordering in the positions of neighboring MoS2 layers was identified and its relationship with organic–inorganic hydrogen bonding was established. DFT based comparison of energetic characteristics for the assembled NCs and their delaminated and deprotonated models was performed in order to evaluate stability of NCs against delamination and deprotonation. The data obtained in this study show the prospect for crystal engineering of hydrogen-bonding-based new MoS2-organic nanomaterials.

Ushakov I.E. , Goloveshkin A.S. , Lenenko N.D. , Ezernitskaya M.G. , Korlyukov A.A. , Zaikovskii V.I. , Golub A.S.
Hydrogen Bond-Driven Self-Assembly between Single-Layer MoS2 and Alkyldiamine Molecules
Crystal Growth and Design. 2018. V.18. N9. P.5116-5123. DOI: 10.1021/acs.cgd.8b00551 WOS Scopus РИНЦ CAPlus OpenAlex

Поступила в редакцию:	12 апр. 2018 г.
Опубликована online:	9 авг. 2018 г.
Опубликована в печати:	5 сент. 2018 г.

Web of science:	WOS:000444218400041
Scopus:	2-s2.0-85052297997
РИНЦ:	35769848
Chemical Abstracts:	2018:1476424
OpenAlex:	W2885962140

БД	Цитирований
Web of science	20
Scopus	21
РИНЦ	21
OpenAlex	21