Sensing and sensitivity: computational chemistry of graphene-based sensors
Highly efficient, tunable, biocompatible, and environmentally friendly electrochemical sensors featuring graphene-based materials pose a formidable challenge for computational chemistry. In silico rationalization, optimization and, ultimately, prediction of their performance requires exploring a vas...
Saved in:
| Main Authors: | , , |
|---|---|
| Format: | Article (Journal) |
| Language: | English |
| Published: |
2021
|
| In: |
Wiley interdisciplinary reviews. Computational Molecular Science
Year: 2021, Volume: 11, Issue: 5, Pages: 1-19 |
| ISSN: | 1759-0884 |
| DOI: | 10.1002/wcms.1526 |
| Online Access: | Verlag, kostenfrei, Volltext: https://doi.org/10.1002/wcms.1526 Verlag, kostenfrei, Volltext: https://onlinelibrary.wiley.com/doi/abs/10.1002/wcms.1526 
|
| Author Notes: | Anna Piras, Christopher Ehlert, Ganna Gryn'ova |
MARC
| LEADER | 00000caa a2200000 c 4500 | ||
|---|---|---|---|
| 001 | 1842942913 | ||
| 003 | DE-627 | ||
| 005 | 20230707005516.0 | ||
| 007 | cr uuu---uuuuu | ||
| 008 | 230417s2021 xx |||||o 00| ||eng c | ||
| 024 | 7 | |a 10.1002/wcms.1526 |2 doi | |
| 035 | |a (DE-627)1842942913 | ||
| 035 | |a (DE-599)KXP1842942913 | ||
| 035 | |a (OCoLC)1389536630 | ||
| 040 | |a DE-627 |b ger |c DE-627 |e rda | ||
| 041 | |a eng | ||
| 084 | |a 28 |2 sdnb | ||
| 100 | 1 | |a Piras, Anna |d 1995- |e VerfasserIn |0 (DE-588)1286452465 |0 (DE-627)184294262X |4 aut | |
| 245 | 1 | 0 | |a Sensing and sensitivity |b computational chemistry of graphene-based sensors |c Anna Piras, Christopher Ehlert, Ganna Gryn'ova |
| 264 | 1 | |c 2021 | |
| 300 | |a 19 | ||
| 336 | |a Text |b txt |2 rdacontent | ||
| 337 | |a Computermedien |b c |2 rdamedia | ||
| 338 | |a Online-Ressource |b cr |2 rdacarrier | ||
| 500 | |a Gesehen am 17.04.2023 | ||
| 520 | |a Highly efficient, tunable, biocompatible, and environmentally friendly electrochemical sensors featuring graphene-based materials pose a formidable challenge for computational chemistry. In silico rationalization, optimization and, ultimately, prediction of their performance requires exploring a vast structural space of potential surface-analyte complexes, further complicated by the presence of various defects and functionalities within the infinite graphene lattice. This immense number of systems and their periodic nature greatly limit the choice of computational tools applicable at a reasonable cost. An alternative approach using finite nanoflake models opens the doors to many more advanced and accurate electronic structure methods, while sacrificing the realism of representation. Locating the surface-analyte complex is followed by an in-depth in silico analysis of its energetic and electronic properties using, for example, energy decomposition schemes, as well as simulation of the signal, for example, a zero-bias transmission spectra or a current-voltage curve, by means of the nonequilibrium Green's function method. These and other properties are examined in the context of a sensor's selectivity, sensitivity, and limit of detection with an aim to establish design principles for future devices. Herein, we analyze the advantages and limitations of diverse computational chemistry methods used at each of these steps in simulating graphene-based electrochemical sensors. We present outstanding challenges toward predictive models and sketch possible solutions involving such contemporary techniques as multiscale simulations and high-throughput screening. This article is categorized under: Structure and Mechanism > Computational Materials Science Electronic Structure Theory > Density Functional Theory Electronic Structure Theory > Ab Initio Electronic Structure Methods | ||
| 650 | 4 | |a adsorption energy | |
| 650 | 4 | |a computational chemistry | |
| 650 | 4 | |a electrochemical sensor | |
| 650 | 4 | |a graphene | |
| 650 | 4 | |a interactions | |
| 650 | 4 | |a noncovalent | |
| 700 | 1 | |a Ehlert, Christopher |e VerfasserIn |0 (DE-588)1149761156 |0 (DE-627)1010058037 |0 (DE-576)496820281 |4 aut | |
| 700 | 1 | |a Gryn’ova, Ganna |e VerfasserIn |0 (DE-588)1262021057 |0 (DE-627)1809437970 |4 aut | |
| 773 | 0 | 8 | |i Enthalten in |t Wiley interdisciplinary reviews. Computational Molecular Science |d Malden, MA : Wiley-Blackwell, 2011 |g 11(2021), 5, Artikel-ID e1526, Seite 1-19 |h Online-Ressource |w (DE-627)654745390 |w (DE-600)2599565-0 |w (DE-576)339569867 |x 1759-0884 |7 nnas |a Sensing and sensitivity computational chemistry of graphene-based sensors |
| 773 | 1 | 8 | |g volume:11 |g year:2021 |g number:5 |g elocationid:e1526 |g pages:1-19 |g extent:19 |a Sensing and sensitivity computational chemistry of graphene-based sensors |
| 856 | 4 | 0 | |u https://doi.org/10.1002/wcms.1526 |x Verlag |x Resolving-System |z kostenfrei |3 Volltext |
| 856 | 4 | 0 | |u https://onlinelibrary.wiley.com/doi/abs/10.1002/wcms.1526 |x Verlag |z kostenfrei |3 Volltext |
| 951 | |a AR | ||
| 992 | |a 20230417 | ||
| 993 | |a Article | ||
| 994 | |a 2021 | ||
| 998 | |g 1262021057 |a Gryn’ova, Ganna |m 1262021057:Gryn’ova, Ganna |p 3 |y j | ||
| 998 | |g 1149761156 |a Ehlert, Christopher |m 1149761156:Ehlert, Christopher |p 2 | ||
| 998 | |g 1286452465 |a Piras, Anna |m 1286452465:Piras, Anna |d 120000 |e 120000PP1286452465 |k 0/120000/ |p 1 |x j | ||
| 999 | |a KXP-PPN1842942913 |e 430942807X | ||
| BIB | |a Y | ||
| SER | |a journal | ||
| JSO | |a {"person":[{"role":"aut","display":"Piras, Anna","roleDisplay":"VerfasserIn","given":"Anna","family":"Piras"},{"family":"Ehlert","given":"Christopher","display":"Ehlert, Christopher","roleDisplay":"VerfasserIn","role":"aut"},{"role":"aut","display":"Gryn’ova, Ganna","roleDisplay":"VerfasserIn","given":"Ganna","family":"Gryn’ova"}],"title":[{"title_sort":"Sensing and sensitivity","title":"Sensing and sensitivity","subtitle":"computational chemistry of graphene-based sensors"}],"note":["Gesehen am 17.04.2023"],"type":{"bibl":"article-journal","media":"Online-Ressource"},"language":["eng"],"recId":"1842942913","name":{"displayForm":["Anna Piras, Christopher Ehlert, Ganna Gryn'ova"]},"origin":[{"dateIssuedDisp":"2021","dateIssuedKey":"2021"}],"id":{"eki":["1842942913"],"doi":["10.1002/wcms.1526"]},"physDesc":[{"extent":"19 S."}],"relHost":[{"physDesc":[{"extent":"Online-Ressource"}],"origin":[{"dateIssuedKey":"2011","publisher":"Wiley-Blackwell","dateIssuedDisp":"2011-","publisherPlace":"Malden, MA"}],"id":{"doi":["10.1111/(ISSN)1759-0884"],"eki":["654745390"],"zdb":["2599565-0"],"issn":["1759-0884"]},"type":{"media":"Online-Ressource","bibl":"periodical"},"disp":"Sensing and sensitivity computational chemistry of graphene-based sensorsWiley interdisciplinary reviews. Computational Molecular Science","note":["Gesehen am 16.01.13"],"language":["eng"],"recId":"654745390","pubHistory":["1.2011 -"],"titleAlt":[{"title":"Wiley interdisciplinary reviews / Computational Molecular Science"},{"title":"Interdisciplinary reviews / Computational Molecular Science"},{"title":"WIREs / Computational Molecular Science"}],"part":{"year":"2021","issue":"5","pages":"1-19","volume":"11","text":"11(2021), 5, Artikel-ID e1526, Seite 1-19","extent":"19"},"title":[{"subtitle":"WIREs","title":"Wiley interdisciplinary reviews","title_sort":"Wiley interdisciplinary reviews","partname":"Computational Molecular Science"}]}]} | ||
| SRT | |a PIRASANNAESENSINGAND2021 | ||