Doping P atom with a lone pair: an effective strategy to realize high HER catalytic activity and avoid deactivation under wide H* coverage on 2D silicene and germanene by increasing the structural rigidity

Liao, Wenying; Yu, Gao; Zhao, Lu-Si; Zhu, Hu; Wei, Chen

doi:10.1039/d2nr02455a

Cited by 11 publications

(7 citation statements)

References 78 publications

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“…Phosphorus-stereogenic (P-stereogenic) compounds play a pivotal role in human life as pharmaceuticals and agrochemicals; therefore, versatile and modular strategies to access structurally diverse P-stereogenic molecules are of great synthetic interest to the chemical industry and academia . In particular, approaches to P-stereogenic heterocycles are of great importance since these targets have enhanced structural rigidity when compared with their acyclic variants and, thus, can often display distinguished bioactivities . Examples of P-stereogenic heterocycles include the widely used insecticide, salithion; the antitumor treatment, Cytoxan; and the therapeutically relevant compounds, cyclophostin and phostines (Scheme a) .…”

Section: Introductionmentioning

confidence: 99%

Electrophilic Selenium-Catalyzed Desymmetrizing Cyclization to Access P-Stereogenic Heterocycles

Qi,

Li,

Wang

et al. 2023

ACS Catal.

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The construction of phosphorus stereocenters under metal-free conditions remains a formidable challenge. Herein, we report a mechanistically distinct chiral electrophilic selenium catalysis-enabled desymmetrizing cyclization to access valuable chiral phosphorus-stereogenic heterocycles with high efficiency. This ambient temperature method affords a broad range of chiral phosphorus compounds that bear a phenolic hydroxyl group as a useful synthetic handle and, thus, enriches the toolbox for rapid generation of molecular complexity. The control experiments and DFT calculations indicate that the dual-hydrogen-bonding bridge formed between the substrate and TfO − anion plays a crucial role in determining the enantioselectivity of the transformation.

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Section: Introductionmentioning

confidence: 99%

Electrophilic Selenium-Catalyzed Desymmetrizing Cyclization to Access P-Stereogenic Heterocycles

Qi,

Li,

Wang

et al. 2023

ACS Catal.

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“…A similar observation was also reported using low-cost transition metals such as Ti, V, Mn, Fe, and Co. 157 Among the various ndings, it was observed that phosphorous doping in both silicene and germanene can signicantly increase the HER catalytic activity. 158 These types of dual catalyst systems can be expected to help in the industrial-scale water splitting process for the generation of H 2 . 159 In group 15, phosphorene, arsenene, and antimonene have mainly contributed to the development of HER and OER catalysts.…”

Section: Catalysis Applicationmentioning

confidence: 99%

Beyond the horizons of graphene: xenes for energy applications

Santra,

Ghosh,

Das

et al. 2024

RSC Sustain.

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“…It has been well proven that the catalytic activity of the HER closely correlates with the adsorption energy of a single hydrogen atom on the material's surface [46]. Therefore, ∆G H* can be identified as a representative indicator to measure HER activity [13,18,23,30,47]. Usually, the smaller absolute value of ∆G H* means a better HER catalytic activity of the material [46].…”

Section: Structure Stability Electronic Property and Her Electrocatal...mentioning

confidence: 99%

Theoretical Investigation of HER and OER Electrocatalysts Based on the 2D R-graphyne Completely Composed of Anti-Aromatic Carbon Rings

et al. 2023

Molecules

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Based on the DFT calculations, two-dimensional (2D) R-graphyne has been demonstrated to have high stability and good conductivity, which can be conducive to the relevant electrocatalytic activity of the material. Different from the poor graphene, R-graphyne, which is completely composed of anti-aromatic structural units, can exhibit certain HER catalytic activity. In addition, doping the TM atoms in Group VIIIB can be considered an effective strategy to enhance the HER catalytic activity of R-graphyne. Particularly, Fe@R-graphyne, Os@R-graphyne, Rh@R-graphyne and Ir@R-graphyne can exhibit higher HER catalytic activities due to the formation of more active sites. Usually, the shorter the distance between the TM and C atoms is, the better the HER activity of the C-site is. Furthermore, doping Ni and Rh atoms of Group VIIIB can significantly improve the OER catalytic performance of R-graphyne. It can be found that ΔGO* can be used as a good descriptor for the OER activities of TM@R-graphyne systems. Both Rh@R-graphyne and Ni@R-graphyne systems can exhibit bifunctional electrocatalytic activities for HER/OER. In addition, all the relevant catalytic mechanisms are analyzed in detail. This work not only provides nonprecious and highly efficient HER/OER electrocatalysts, but also provides new ideas for the design of carbon-based electrocatalysts.

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Doping P atom with a lone pair: an effective strategy to realize high HER catalytic activity and avoid deactivation under wide H* coverage on 2D silicene and germanene by increasing the structural rigidity

Abstract: Doping P Atom with a Lone Pair can effectively enhance the structural rigidity of 2D silicene and germanene, and endow them with considerably higher HER catalytic activity under a wide H* coverage.

Cited by 11 publications

References 78 publications

Electrophilic Selenium-Catalyzed Desymmetrizing Cyclization to Access P-Stereogenic Heterocycles

Electrophilic Selenium-Catalyzed Desymmetrizing Cyclization to Access P-Stereogenic Heterocycles

Beyond the horizons of graphene: xenes for energy applications

Theoretical Investigation of HER and OER Electrocatalysts Based on the 2D R-graphyne Completely Composed of Anti-Aromatic Carbon Rings

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