alternativeАльтернативная энергетика и экология (ISJAEE)Alternative Energy and Ecology (ISJAEE)1608-8298Международный издательский дом научной периодики "Спейс10.15518/isjaee.2017.13-15.091-099alternative-1046Research ArticleЭНЕРГЕТИКА И ЭКОЛОГИЯENERGY AND ECOLOGYАДСОРБЦИЯ МОЛЕКУЛ УГАРНОГО ГАЗА НА ПОВЕРХНОСТИ SnO2ADSORPTION OF CO GAS MOLECULES ON SnO2 SURFACEАрутюнянВ. М.AroutiounianV. M.

д-р физ.-мат. наук, академик НАН РА, заместитель кафедры «Физика полупроводников и микроэлектроника»,

д. 1 , ул. Алека Манукяна, Ереван, 0025

D.Sc. (physics and mathematics), Academician of National Academy of Sciences, Head of Semiconductor and Microelectronics Department,

1 Alex Manoogian str., Yerevan, 0025

aroutiounv1@yahoo.comЗакарянА. А.ZakaryanH. A.

аспирант, кафедра «Физика полупроводников и микроэлектроника»,

д. 1 , ул. Алека Манукяна, Ереван, 0025

Postgraduate, Semiconductor and Microelectronics Department,

1 Alex Manoogian str., Yerevan, 0025

Ереванский государственный университетАрменияYerevan State UniversityArmenia201730062017013-159199Copyright © Международный издательский дом научной периодики "Спейс, 20172017Международный издательский дом научной периодики "СпейсМеждународный издательский дом научной периодики "Спейсhttps://www.isjaee.com/jour/about/submissions#copyrightNoticehttps://www.isjaee.com/jour/article/view/1046

Исследован механизм адсорбции угарного газа на полупроводнике – диоксиде олова (SnO2). Для объяснения процесса адсорбции использовалась теория функционала плотности (ТФП). Показано, что адсорбция не подчиняется механизму Марс-ван Кревелена для (101) и (001) ориентаций поверхности, в отличие от (110) и (001) ориентаций, где сначала образуется, а затем десорбируется молекула CO2. После адсорбции на (101) и (001) поверхностях, CO связывалась с поверхностью и передавала этой поверхности электроны. Перенос электронов рассчитывался с помощью анализа зарядов (расчет заряда отдельных атомов в молекулах и кристаллах с использованием метода Бейдера), из которого следует, что количество электронов, переданных (101) и (001) поверхностям, больше количества электронов, переданных (110) и (100) поверхностям. При (001) ориентации рассматривались случаи полного и пятидесятипроцентного покрытия поверхности. Показано, что при полном покрытии, только одна молекула CO может адсорбироваться и передавать 2е заряда. Для того чтобы объяснить увеличение проводимости поверхности, была рассчитана электронная плотность состояний.

This research is devoted to the investigation of the toxic CO gas adsorption mechanism on the tin dioxide (SnO2) semiconductor. We used density functional theory (DFT) to describe adsorption processes, and we found out that the Mars-van Krevelen (MvK) adsorption mechanism is not responsible for adsorption on (101) and (001) surface orientations of SnO2, unlike (110) and (100), where CO2 molecule forms and desorbs from the surfaces. After adsorption on (101) and (001) surface orientations, CO molecule bound to the surfaces and transfer electrons to it. The charge transfer was calculated using Bader charge analysis, which showed the amount of charge transferred to the (101) and (001) surfaces is larger than to the (110) and (100) surfaces. In the case of (001) surface orientation, we considered half and full surface coverage. It was shown that during full surface coverage only one molecule can be adsorbed and transfer 2e charge. Electronic density of states (eDoS) calculation was done to explain the increase of surface conductance.

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The authors declare that there are no conflicts of interest present.