Adsorption of small gas molecules on transition metal (Fe, Ni and Co, Cu) doped graphene: A systematic DFT study

Ni, Jiaming; Quintana, Mildred; Song, Shaoxian

doi:10.1016/j.physe.2019.113768

Cited by 80 publications

(36 citation statements)

References 38 publications

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“…18 This invaluable result has also been supported theoretically by Wehling et al 21 Such adsorbate/adsorbent systems are reported to show changes in the transport properties initiated by controlled surface adsorption of gaseous species. 22 Majority of these adsorption studies deal with strong chemisorption on metal doped or transition metal doped graphene [23][24][25][26] which deal with very high adsorption energy as anticipated. This has been established by few of the previous adsorption studies of gaseous molecules like CO, NH 3 , O 2 , NO 2 , O 3 , SO 2 , SO 3 etc on doped and co-doped graphene surfaces.…”

Section: Introductionmentioning

confidence: 99%

“…This has been established by few of the previous adsorption studies of gaseous molecules like CO, NH 3 , O 2 , NO 2 , O 3 , SO 2 , SO 3 etc on doped and co-doped graphene surfaces. [23][24][25][26][27][28] Most of these studies show strong chemisorptive behaviour, where the entire electronic properties of graphene gets altered. However, a semi-metal doped with a transition metal or a metal is expected to remain metallic and will not be suitable for use in semi-conductor based sensing devices.…”

Section: Introductionmentioning

confidence: 99%

“…The type and the density of charge carriers can also be modulated by doping at different sites with different mole fractions. 7,8 The previous adsorption studies on doped graphene surfaces focus only on surfaces with a single dopant 28 and also mainly on transition metal doped surfaces [23][24][25][26] our major interest in the current work involve the study of molecular adsorption on graphene surfaces doped with boron and nitrogen, with varied concentrations of the dopants. In particular, the major objectives deal not only with the electronic structure alterations with increased dopant concentrations but also with the different congurational patterns, on which adsorptions of CO and NH 3 are considered.…”

Section: Introductionmentioning

confidence: 99%

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Adsorption and sensing of CO and NH₃ on chemically modified graphene surfaces

Sahithi

Sumithra

2020

RSC Adv.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Adsorption and sensing of CO and NH₃ on chemically modified graphene surfaces

Sahithi

Sumithra

2020

RSC Adv.

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“…The setting of density of state (DOS) in Dmol3 calculation properties was selected to qualitatively analyze the electronic structure of the material by outputting the charts of the total density of state (TDOS) and partial density of state (PDOS). All of the above calculations were considered Spin polarization effect [ 45 ].…”

Section: Computation Methodsmentioning

confidence: 99%

The Adsorption of H2 and C2H2 on Ge-Doped and Cr-Doped Graphene Structures: A DFT Study

Liao

Peng

et al. 2021

Nanomaterials

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In order to find an excellent sensing material for dissolved gases in transformer oil, the adsorption structures of intrinsic graphene (IG), Ge-doped graphene (GeG), and Cr-doped graphene (CrG) to H2 and C2H2 gas molecules were built. It was found that the doping site right above C atom (T) was the most stable structure by studying three potential doping positions of the Ge and Cr atom on the graphene surface. Then, the structural parameters, density of states, and difference state density of these adsorption systems were calculated and analyzed based on the density functional calculations. The results show that the adsorption properties of GeG and CrG systems for H2 and C2H2 are obviously better than the IG system. Furthermore, by comparing the two doping systems, CrG system exhibits more outstanding adsorption performances to H2 and C2H2, especially for C2H2 gas. Finally, the highest adsorption energy (−1.436 eV) and the shortest adsorption distance (1.981 Å) indicate that Cr-doped graphene is promising in the field of C2H2 gas-sensing detection.

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“…They found that increasing tensile strain reinforced the adsorption of O atom, but affected little to the OH and OOH. Ni et al [44] systematically investigated the absorption of small gas molecules, that is, CO 2 , NO, NO 2 , and SO 2 , on transition metal (Fe, Ni, Co, and Cu) doped graphene. However, they found that increasing strain exhibited a negative effect on the adsorption of NO 2 on Fe‐doped graphene.…”

Section: Introductionmentioning

confidence: 99%

First‐principles investigations on the synergistic effect of N‐dopant and lattice‐strain for CO₂ reduction to CO on graphene

Xia

Wang

et al. 2020

Int J of Quantum Chemistry

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Improving the catalytic performance of graphene for the electrochemical CO2 reduction reaction (CO2RR) has been a promising avenue to abate the concentration of greenhouse gas and develop a strategy of CO2 recyclable utilization. In this paper, we systematically investigate the catalytic performance of different active sites, both on the undoped and N‐doped graphene sheets, under non‐strained (0%) and 1%, 5% and 10% lattice strain (LS) via density functional theory calculations. The results uncover that N‐doping and LS synergistically modulate the electronic structures of graphene, enhancing the electrocatalytic reduction of CO2 to CO. Among all models in this work, the site with the highest catalytic activity toward CO2RR is shown to be the carbon atom at the ortho‐position (labeled as G2) relative to the nitrogen heteroatom (denoted by N1) on the graphene under 10% LS due to its lowest overpotential of 1.19 eV. Moreover, the projected density of states and the charge density differences of all systems are calculated to explore the mechanism for the enhancement of CO2 reduction performance. These analyses indicate that the localization of electron density on the G2 site makes it be the most active site on the N‐doped graphene sheet for CO2RR. Hence, our computations demonstrate that by both nitrogen doping and LS increasing on the graphene sheet is a promising way for positive modulating its catalytic activity of the CO2RR.

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Adsorption of small gas molecules on transition metal (Fe, Ni and Co, Cu) doped graphene: A systematic DFT study

Cited by 80 publications

References 38 publications

Adsorption and sensing of CO and NH₃ on chemically modified graphene surfaces

Adsorption and sensing of CO and NH₃ on chemically modified graphene surfaces

The Adsorption of H2 and C2H2 on Ge-Doped and Cr-Doped Graphene Structures: A DFT Study

First‐principles investigations on the synergistic effect of N‐dopant and lattice‐strain for CO₂ reduction to CO on graphene

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Adsorption of small gas molecules on transition metal (Fe, Ni and Co, Cu) doped graphene: A systematic DFT study

Cited by 80 publications

References 38 publications

Adsorption and sensing of CO and NH3 on chemically modified graphene surfaces

Adsorption and sensing of CO and NH3 on chemically modified graphene surfaces

The Adsorption of H2 and C2H2 on Ge-Doped and Cr-Doped Graphene Structures: A DFT Study

First‐principles investigations on the synergistic effect of N‐dopant and lattice‐strain for CO2 reduction to CO on graphene

Contact Info

Product

Resources

About

Adsorption and sensing of CO and NH₃ on chemically modified graphene surfaces

Adsorption and sensing of CO and NH₃ on chemically modified graphene surfaces

First‐principles investigations on the synergistic effect of N‐dopant and lattice‐strain for CO₂ reduction to CO on graphene