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- W3167060409 endingPage "121893" @default.
- W3167060409 startingPage "121893" @default.
- W3167060409 abstract "Nitrogen dioxide (NO2) is a chemical compound produced in large amounts as a byproduct of combustion in vehicles and industrial processes. In its gas form, it is harmful to both human health and the environment causing acid rain, greenhouse effects, and a variety of respiratory symptoms. Hence, significant effort has been put into its detection and removal including studies on low-dimensional layered materials. Those have shown that molecules of NO2 have a good affinity for surfaces of molybdenum disulfide (MoS2). This allows for NO2 detection, however, the interaction is too weak for its effective accumulation or subsequent catalysis. Consequently, this work investigates, employing density functional theory, doping of MoS2 for enhanced NO2 adsorption, and the extent to which it affects the molecule. The results show that the strength of molecule-substrate interaction depends on the changes in the orbital population of the dopant. This results in different adsorption configurations with varying energies and molecule-substrate charge transfers. The changes allow Cl-MoS2 to be more suitable for detection, and Ge-MoS2 accumulation of NO2. Also, due to the interaction strength, the Si and P doped monolayers facilitate dissociation of NO2 into NO. Thus, tuning the potential of MoS2 for surface catalysis." @default.
- W3167060409 created "2021-06-22" @default.
- W3167060409 creator A5001281774 @default.
- W3167060409 creator A5039034845 @default.
- W3167060409 creator A5042884434 @default.
- W3167060409 date "2021-10-01" @default.
- W3167060409 modified "2023-10-18" @default.
- W3167060409 title "Adsorption and dissociation of <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML altimg=si3.svg><mml:msub><mml:mrow><mml:mi mathvariant=normal>NO</mml:mi></mml:mrow><mml:mn>2</mml:mn></mml:msub></mml:math> on <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML altimg=si1.svg><mml:msub><mml:mrow><mml:mi mathvariant=normal>MoS</mml:mi></mml:mrow><mml:mn>2</mml:mn></mml:msub></mml:math> doped with p-block elements" @default.
- W3167060409 cites W1965457783 @default.
- W3167060409 cites W1967544167 @default.
- W3167060409 cites W1981368803 @default.
- W3167060409 cites W1990070664 @default.
- W3167060409 cites W1997121400 @default.
- W3167060409 cites W2004404453 @default.
- W3167060409 cites W2011899447 @default.
- W3167060409 cites W2013025219 @default.
- W3167060409 cites W2016168218 @default.
- W3167060409 cites W2017539496 @default.
- W3167060409 cites W2018970165 @default.
- W3167060409 cites W2019764142 @default.
- W3167060409 cites W2027563442 @default.
- W3167060409 cites W2027928728 @default.
- W3167060409 cites W2028231385 @default.
- W3167060409 cites W2036113194 @default.
- W3167060409 cites W2040813764 @default.
- W3167060409 cites W2044591029 @default.
- W3167060409 cites W2052288109 @default.
- W3167060409 cites W2060599168 @default.
- W3167060409 cites W2081543183 @default.
- W3167060409 cites W2087585288 @default.
- W3167060409 cites W2092157292 @default.
- W3167060409 cites W2093307998 @default.
- W3167060409 cites W2109338640 @default.
- W3167060409 cites W2120722737 @default.
- W3167060409 cites W2141701227 @default.
- W3167060409 cites W2259814452 @default.
- W3167060409 cites W2290876810 @default.
- W3167060409 cites W2301172107 @default.
- W3167060409 cites W2315367031 @default.
- W3167060409 cites W2328242611 @default.
- W3167060409 cites W2328795346 @default.
- W3167060409 cites W2343759107 @default.
- W3167060409 cites W2345090270 @default.
- W3167060409 cites W2441963323 @default.
- W3167060409 cites W2468355850 @default.
- W3167060409 cites W2537718091 @default.
- W3167060409 cites W2592105953 @default.
- W3167060409 cites W2595050188 @default.
- W3167060409 cites W2599369784 @default.
- W3167060409 cites W2604266623 @default.
- W3167060409 cites W2610582412 @default.
- W3167060409 cites W2763815711 @default.
- W3167060409 cites W2765939901 @default.
- W3167060409 cites W2767708761 @default.
- W3167060409 cites W2787631709 @default.
- W3167060409 cites W2791671538 @default.
- W3167060409 cites W2793378173 @default.
- W3167060409 cites W2795245237 @default.
- W3167060409 cites W2795319046 @default.
- W3167060409 cites W2807443008 @default.
- W3167060409 cites W2807824016 @default.
- W3167060409 cites W2896604138 @default.
- W3167060409 cites W2905906498 @default.
- W3167060409 cites W2910032079 @default.
- W3167060409 cites W2912584147 @default.
- W3167060409 cites W2913445375 @default.
- W3167060409 cites W2927258969 @default.
- W3167060409 cites W2929613351 @default.
- W3167060409 cites W2936740213 @default.
- W3167060409 cites W2945503988 @default.
- W3167060409 cites W2951555997 @default.
- W3167060409 cites W2955606062 @default.
- W3167060409 cites W2957526458 @default.
- W3167060409 cites W2963933300 @default.
- W3167060409 cites W2964028581 @default.
- W3167060409 cites W2972535267 @default.
- W3167060409 cites W2972611345 @default.
- W3167060409 cites W2973999689 @default.
- W3167060409 cites W2978815321 @default.
- W3167060409 cites W2979418246 @default.
- W3167060409 cites W2992993874 @default.
- W3167060409 cites W2997103011 @default.
- W3167060409 cites W2997588098 @default.
- W3167060409 cites W2999773042 @default.
- W3167060409 cites W3017088428 @default.
- W3167060409 cites W3025136045 @default.
- W3167060409 cites W3034863654 @default.
- W3167060409 cites W3038309677 @default.
- W3167060409 cites W3038973433 @default.
- W3167060409 cites W3045429741 @default.
- W3167060409 cites W3080207185 @default.
- W3167060409 cites W3082988196 @default.
- W3167060409 cites W3104541983 @default.
- W3167060409 cites W3113858885 @default.
- W3167060409 cites W3119327816 @default.
- W3167060409 cites W3126565361 @default.
- W3167060409 cites W3135835940 @default.
- W3167060409 cites W4229766111 @default.
