Theoretical study of the adsorption of SF6 decomposition components on Ni(1 1 1) surface

Li, Jie; Tao, Jiagui; Ji, Chang; Zhou, Qu; Wang, Yao; Zhang, Xiaoxing

doi:10.1016/j.commatsci.2018.05.054

Cited by 30 publications

(13 citation statements)

References 23 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Therefore, the exploration of inexpensive, highly efficient, and durable electrocatalysts is necessary to promote the practical application of these renewable resources [14,15]. At present, precious metals are considered to be the most active electrocatalysts such as Pt, Ru, Ir, and their alloys, but high cost, scarcity, and lack of bifunctional catalysis have seriously hindered their commercialization [16][17][18][19][20]. Therefore, the pursuit of bifunctional, stable and inexpensive electrocatalysts is urgently needed for the demand of commercialization.…”

Section: Introductionmentioning

confidence: 99%

Co/CoP Nanoparticles Encapsulated Within N, P-Doped Carbon Nanotubes on Nanoporous Metal-Organic Framework Nanosheets for Oxygen Reduction and Oxygen Evolution Reactions

Yang

Ren

et al. 2020

Nanoscale Res Lett

View full text Add to dashboard Cite

Herein, Co/CoP nanoparticles encapsulated with N, P-doped carbon nanotubes derived from the atomic layer deposited hexagonal metal-organic frameworks (MOFs) are obtained by calcinations and subsequent phosphating and are employed as electrocatalyst. The electrocatalytic performance evaluations show that the as-prepared electrocatalyst exhibits an overpotential of 342 mV at current density of 10 mA cm −2 and the Tafel slope of 74 mV dec −1 for oxygen evolution reaction (OER), which is superior to the most advanced ruthenium oxide electrocatalyst. The electrocatalyst also shows better stability than the benchmark RuO 2. After 9 h, the current density is only decreased by 10%, which is far less than the loss of RuO 2. Moreover, its onset potential for oxygen reduction reaction (ORR) is 0.93 V and follows the ideal 4-electron approach. After the stability test, the current density of the electrocatalyst retains 94% of the initial value, which is better than Pt/C. The above results indicate that the electrocatalyst has bifunctional activity and excellent stability both for OER and ORR. It is believed that this strategy provides guidance for the synthesis of cobalt phosphide/carbon-based electrocatalysts.

show abstract

Section: Introductionmentioning

confidence: 99%

Co/CoP Nanoparticles Encapsulated Within N, P-Doped Carbon Nanotubes on Nanoporous Metal-Organic Framework Nanosheets for Oxygen Reduction and Oxygen Evolution Reactions

Yang

Ren

et al. 2020

Nanoscale Res Lett

View full text Add to dashboard Cite

show abstract

“…38−41 The self-consistent field (SCF) approximation was calculated by double numerical basis set plus polarization functions (DNP). 42,43 The Brillouin zone k -point sampling was sampled by 5 × 5 × 1. 44 All of the optimized structures have an energy accuracy of 2 × 10 –5 Ha, and a maximum force of 4 × 10 –3 Ha/Å.…”

Section: Computational Details and Methodsmentioning

confidence: 99%

Ab Initio Study of SOF₂ and SO₂F₂ Adsorption on Co-MoS₂

et al. 2019

Self Cite

View full text Add to dashboard Cite

The detection of partial discharge by analyzing the decomposition components of SF 6 gas in gas-insulated switchgears plays an important role in the diagnosis and assessment of the operational state of power equipment. Recently, the application of transition metal-modified MoS 2 monolayer dioxide in gas detection has received wide attention. In this paper, first-principle density functional theory calculations were adopted to study the gas-sensitive response of Co-MoS 2 monolayer to SOF 2 and SO 2 F 2 . It is found that the conductivity of the Co-MoS 2 monolayer has been effectively enhanced after Co atom doping on the MoS 2 monolayer. After gas adsorption, electrons transfer from the Co-MoS 2 monolayer to the gas molecules, resulting in significant reduction of conductivity of the adsorption system. The calculation results reveal that the Co-MoS 2 monolayer is sensitive and selective to SOF 2 and SO 2 F 2 gases. This study provides the theoretical possibility of using Co-MoS 2 as a gas sensor for SOF 2 and SO 2 F 2 gas detection.

show abstract

“…The supercell periodic boundary condition was set as 20 Å × 20 Å × 8.5 Å to prevent interaction between neighboring cells [17,18]. The generalized gradient approximation was utilized for computation by Perdew Burke Ernzerhof for the approximation treatment of exchange-correlation functional, which is widely used in the calculation of extensive materials and their surfaces [19][20][21]. The Brillouin-zone was carried out by the Monkhorst-Pack scheme with the k-point set to 3 × 3 × 1, which presents good approximation for h-BN [22,23].…”

Section: Computational Detailsmentioning

confidence: 99%

Pt Cluster Modified h-BN for Gas Sensing and Adsorption of Dissolved Gases in Transformer Oil: A Density Functional Theory Study

Tao

et al. 2019

Nanomaterials

Self Cite

View full text Add to dashboard Cite

Hexagonal-Boron nitride nanotubes (h-BN) decorated with transition metals have been widely studied due to their enhanced physicochemical properties. In this paper, Pt cluster-modified h-BN is proposed as a sensitive material for a novel gas sensor for the online malfunction monitoring of oil-immersed transformers. The inner oil is ultimately decomposed to various gases during the long-term use of oil-immersed transformers. Exposure to excessively high temperatures produces the alkanes CH4 and C2H6, whereas different degrees of discharge generate H2 and C2H2. Therefore, the identification of H2, CH4, and C2H2 gas efficiently measures the quality of transformers. Based on the density functional theory, the most stable h-BN doped with 1–4 Pt atoms is employed to simulate its adsorption performance and response behavior to these typical gases. The adsorption energy, charge transfer, total density of states, projected density of states, and orbital theory of these adsorption systems are analyzed and the results show high consistency. The adsorption ability for these decomposition components are ordered as follows: C2H2 > H2 > CH4. Pt cluster-modified h-BN shows good sensitivity to C2H2, H2, with decreasing conductivity in each system, but is insensitive to CH4 due to its weak physical sorption. The conductivity change of Ptn-h-BN is considerably larger upon H2 than that upon C2H2, but is negligible upon CH4. Our calculations suggest that Pt cluster modified h-BN can be employed in transformers to estimate their operation status.

show abstract

Theoretical study of the adsorption of SF6 decomposition components on Ni(1 1 1) surface

Cited by 30 publications

References 23 publications

Co/CoP Nanoparticles Encapsulated Within N, P-Doped Carbon Nanotubes on Nanoporous Metal-Organic Framework Nanosheets for Oxygen Reduction and Oxygen Evolution Reactions

Co/CoP Nanoparticles Encapsulated Within N, P-Doped Carbon Nanotubes on Nanoporous Metal-Organic Framework Nanosheets for Oxygen Reduction and Oxygen Evolution Reactions

Ab Initio Study of SOF₂ and SO₂F₂ Adsorption on Co-MoS₂

Pt Cluster Modified h-BN for Gas Sensing and Adsorption of Dissolved Gases in Transformer Oil: A Density Functional Theory Study

Contact Info

Product

Resources

About

Theoretical study of the adsorption of SF6 decomposition components on Ni(1 1 1) surface

Cited by 30 publications

References 23 publications

Co/CoP Nanoparticles Encapsulated Within N, P-Doped Carbon Nanotubes on Nanoporous Metal-Organic Framework Nanosheets for Oxygen Reduction and Oxygen Evolution Reactions

Co/CoP Nanoparticles Encapsulated Within N, P-Doped Carbon Nanotubes on Nanoporous Metal-Organic Framework Nanosheets for Oxygen Reduction and Oxygen Evolution Reactions

Ab Initio Study of SOF2 and SO2F2 Adsorption on Co-MoS2

Pt Cluster Modified h-BN for Gas Sensing and Adsorption of Dissolved Gases in Transformer Oil: A Density Functional Theory Study

Contact Info

Product

Resources

About

Theoretical study of the adsorption of SF6 decomposition components on Ni(1 1 1) surface

Ab Initio Study of SOF₂ and SO₂F₂ Adsorption on Co-MoS₂