Chemistry viewpoint, certain atomic structure could result in different hybrid styles of molecular orbitals. The feature I identified may have a favorable shape of hybrid orbitals for water approaching and dissociating.
I wonder whether QE has a function for ploting the shape of hybrid molecular orbitals near the surface. thank you for reading best, vega -- ================================================================================== Vega Lew ( weijia liu) PH.D Candidate in Chemical Engineering State Key Laboratory of Materials-oriented Chemical Engineering College of Chemistry and Chemical Engineering Nanjing University of Technology, 210009, Nanjing, Jiangsu, China ****************************************************************************************************************** Email: vegalew at gmail.com Office: Room A705, Technical Innovation Building, Xinmofan Road 5#, Nanjing, Jiangsu, China ****************************************************************************************************************** --001636163d19c830c60466ccc604 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dear all,<br><br>I'm studying the water splitting behavior on certain s= urfaces. And I have identified a special structural features of the surface= for water dissociation.<br clear=3D"all">But I can't tell why that kin= d of feature did a positive effect on water dissociation. One visitor to ou= r group thought this behavior has a strong dependence of molecular hybrid o= rbitals of atoms near the surface. From a <font style=3D"font-size: 14px;">= Structural Chemistry</font> viewpoint, certain atomic structure could resul= t in different hybrid styles of molecular orbitals. The feature I identifie= d may have a favorable shape of hybrid orbitals for water approaching and d= issociating.<br> <br>I wonder whether QE has a function for ploting the shape of hybrid mole= cular orbitals near the surface.<br><br>thank you for reading<br><br>best,<= br><br>vega<br><br>-- <br>=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D<br> Vega Lew ( weijia liu)<br>PH.D Candidate in Chemical Engineering<br>State K= ey Laboratory of Materials-oriented Chemical Engineering<br>College of Chem= istry and Chemical Engineering<br>Nanjing University of Technology, 210009,= Nanjing, Jiangsu, China<br> ***************************************************************************= ***************************************<br>Email: <a href=3D"mailto:vegalew= @gmail.com">vegalew at gmail.com</a><br>Office: Room A705, Technical Innovatio= n Building, Xinmofan Road 5#, Nanjing, Jiangsu, China =A0<br> ***************************************************************************= *************************************** <br> --001636163d19c830c60466ccc604--
