inyestigafion of h2 adsorption on grapheme by dft methods

Inyestigafion of H2 Adsorption on Grapheme by DFT Methods

We optimized the geometries of the graphene and graphene with hydrogen using PW91VWN, PWCIPL,MPWLYP, G96LYP, G96141.0-210.6-310, 6-31G*Ievels of theory and compared our results with each other.We present the most important structural parameters determined for the addition of a hydrogen atom tographene and the outward movement of the carbon atom that is bonded to hydrogen is 0.48 A Also wecalcul...

ADSORPTION OF PYRIDINE BY USING BeO NANOTUBE: A DFT STUDY

Abstract: Electrical sensitivity of a beryllium oxide nanotube (BeONT) was examined toward (C5H5N) molecule by using density functional theory (DFT) calculations at the B3LYP/6-31(d) level, and it was found that the adsorption energy (Ead) of pyridine on the pristine nanotubes is   a bout -73.29kcal/mol. But when nanotubes has been doped with S and P atomes , t...

Adsorption of ethanol by using BN nanotube: a DFT study

Electrical sensitivity of a boron nitride nanotube (BNNT)  was examined toward C2H5OH molecules by using density functional theory (DFT)  calculations . It was founding that the adsorption energy(Ead) of ethanol on the  pristine  nanotubes  is about -51.5 kJ / mol, but when  the nanotube has been doped  with Si and Al atoms , the adsorption  and recovery time ch...

the effects of error correction methods on pronunciation accuracy

هدف از انجام این تحقیق مشخص کردن موثرترین متد اصلاح خطا بر روی دقت آهنگ و تاکید تلفظ کلمه در زبان انگلیسی بود. این تحقیق با پیاده کردن چهار متد ارائه اصلاح خطا در چهار گروه، سه گروه آزمایشی و یک گروه تحت کنترل، انجام شد که گروه های فوق الذکر شامل دانشجویان سطح بالای متوسط کتاب اول passages بودند. گروه اول شامل 15، دوم 14، سوم 15 و آخرین 16 دانشجو بودند. دوره مربوطه به مدت 10 هفته ادامه یافت و د...

DFT Calculation for Adatom Adsorption on Graphene

on the status of mixed methods research in applied linguistics

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