Вид документа : Статья из журнала Шифр издания : 54/H 99 Автор(ы) : Ivanovskaya V. V., Zobelli A., Teillet-Billy D., Rougeau N., Sidis V., Briddon P. R. Заглавие : Hydrogen adsorption on graphene: a first principles study Место публикации : European Physical Journal B: Condensed Matter Physics. - 2010. - Vol. 76. - С. 481-486: il. Примечания : Bibliogr. : p. 485-486 (43 ref.) ISSN: 1063-7842 ББК : 54 Предметные рубрики: ХИМИЧЕСКИЕ НАУКИ Ключевые слова (''Своб.индексиров.''): графен--водород--абсорбция Аннотация: We present a systematic ab initio study of atomic hydrogen adsorption on graphene. The characteristics of the adsorption process are discussed in relation with the hydrogenation coverage. For systems with high coverage, the resultant strain due to substrate relaxation strongly affects H atom chemisorption. This leads to local structural changes that have not been pointed out to date, namely localized surface curvature. We demonstrate that the hydrogen chemisorption energy barrier is independent of the optimization technique and system size, being associated with the relaxation and rehybridization of the sole adsorbent carbon atom. On the other hand, the H desorption barrier is very sensitive to a correct structural relaxation and is also dependent on the degree of system hydrogenation Доп.точки доступа: Ivanovskaya, V. V.; Zobelli, A.; Teillet-Billy, D.; Rougeau, N.; Sidis, V.; Briddon, P. R.