<html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">Hello,<div class=""><br class=""></div><div class="">One possible hint.</div><div class=""><br class=""></div><div class="">It could be that the adsorption of CO2 on ideal (defect-free) surfaces is driven by van der Waals interactions, unless surface defects are present that would lead to strong CO2 adsorption to stabilize the surface. In cases where vdW interactions are the driving forces for adsorption, only vdW-corrected approaches could lead to proper CO2 adsorption modelling.</div><div class=""><br class=""></div><div class="">You could have a glance at this paper that shows these effects: J Mol Model (2012) 18:4819–4830.</div><div class=""><br class=""></div><div class="">Hope this help,</div><div class="">Pascal</div><div class=""><div><br class=""><blockquote type="cite" class=""><div class="">Le 17 sept. 2022 à 17:38, naval singh via users <<a href="mailto:users@lists.quantum-espresso.org" class="">users@lists.quantum-espresso.org</a>> a écrit :</div><br class="Apple-interchange-newline"><div class="">
<meta http-equiv="Content-Type" content="text/html; charset=utf-8" class=""><div class=""><div class="yahoo-style-wrap" style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:16px;"><div dir="ltr" data-setdir="false" class="">hello all,</div><div dir="ltr" data-setdir="false" class="">i am trying to simulate a reaction in which reduction co2 occurs but when i try to adsorb the molecule on surface it doesnt gets adsorbed but when i checked its bond angle it was not linear but bent , in some of the papers i found that the images show was not adsorbed to surface but rather it was activated and the next step product was adsorbed on the surface so is it necessary for the molecule to be adsorbed or activation is alone the justification for the reaction to proceed</div></div></div>_______________________________________________<br class="">The Quantum ESPRESSO community stands by the Ukrainian<br class="">people and expresses its concerns about the devastating<br class="">effects that the Russian military offensive has on their<br class="">country and on the free and peaceful scientific, cultural,<br class="">and economic cooperation amongst peoples<br class="">_______________________________________________<br class="">Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" class="">www.max-centre.eu</a>)<br class="">users mailing list <a href="mailto:users@lists.quantum-espresso.org" class="">users@lists.quantum-espresso.org</a><br class=""><a href="https://lists.quantum-espresso.org/mailman/listinfo/users" class="">https://lists.quantum-espresso.org/mailman/listinfo/users</a></div></blockquote></div><br class=""><div class="">
<div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div class=""><font face="Brush Script MT" size="4" class="">Pascal Boulet</font></div><div class=""><span style="font-size: 21px; font-family: "Lucida Handwriting";" class="">—</span></div><div class=""><em class="" style="color: rgb(34, 187, 234); font-family: verdana; font-size: 11px; line-height: 22px;">Professor in computational materials chemistry - DEPARTMENT OF CHEMISTRY</em></div><div class=""><div class="" style="font-family: Tahoma, Verdana, Arial, Helvetica, sans-serif; font-size: 15px; line-height: 22px;"><span class="" style="font-size: 11px; font-family: verdana;">University of Aix-Marseille </span><span class="" style="font-size: 11px; font-family: verdana;">- Avenue Escadrille Normandie Niemen - F-13013 Marseille - FRANCE</span></div><div class="" style="font-family: Tahoma, Verdana, Arial, Helvetica, sans-serif; font-size: 15px; line-height: 22px;"><span class="" style="font-size: 11px; font-family: verdana;">Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50</span></div><div class=""><font face="Verdana" class=""><span style="font-style: normal; font-size: 11px;" class=""><font class=""><span class="" style="line-height: 22px;">Email : </span></font><font color="#22bbea" class=""><span style="line-height: 20px;" class=""><a href="mailto:pascal.boulet@univ-amu.fr" class="">pascal.boulet@univ-amu.fr</a></span></font></span></font></div><div class=""><font color="#22bbea" face="verdana" class=""><br class=""></font></div></div></div><br class="Apple-interchange-newline"><br class="Apple-interchange-newline">
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