Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 119, Issue 44, Pages 24827-24836Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcc.5b07359
Keywords
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Funding
- Council of Scientific and Industrial Research [CSIR], New Delhi [01(2723)/13/EMR(II)]
- CSIR
- Swedish Research Council (VR)
- Swedish Institute
- Swedish Energy Agency
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We have performed density functional theory (DFT) calculations to study the gas (CO, CO2, NO, and NO2) sensing mechanism of pure and doped (B@, N@, and B-N@) graphene surfaces. The calculated adsorption energies of the various toxic gases (CO, CO2, NO, and NO2) on the pure and doped graphene surfaces show, doping improves adsorption energy and selectivity. The electronic properties of the B-N@graphene surfaces change significantly compared to pure and B@ and N@graphene surfaces, while selective gas molecules are adsorbed. So, we report B-N codoping on graphene can be highly sensitive and selective for semiconductor-based gas sensor.
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